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Predicted compound

Structure
Activating parts of the compound are colored in red, de-activating parts are colored in blue. This is done by summing up the present fragments below. more..
Info
PubChem and ChEMBL are accessed with the compound SMILES to provide additional information.
Smiles: CCOP(=O)(OCC)[C@H](NCCc1ccc(O)c(O)c1)c1ccnc2ccccc12

Prediction

Prediction
Each prediction model provides a probability estimate for the prediction. The probability value indicates how confident the classifier is. more..
App-Domain
QSAR model predictions should not be trusted if the query compound is outside of the applicability domain of the model (i.e., if the query compound is dissimilar to the training dataset compounds). more..
Target
active (93.85%)
decoy (6.15%)
possibly outside
Carbonic anhydrase II
ChEMBL 15


Fragments

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small: hide super-fragments that extend smaller fragments.
all: show all fragments.
large: hide sub-fragments that are included in larger fragments.


#PRESENT FragmentEffect
12xactivating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (0.11% instead of 93.85%). more..
Prediction if absent:
active (0.11%)
decoy (99.89%)
22xactivating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (0.11% instead of 93.85%). more..
Prediction if absent:
active (0.11%)
decoy (99.89%)
32xactivating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (0.11% instead of 93.85%). more..
Prediction if absent:
active (0.11%)
decoy (99.89%)
4activating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (3.29% instead of 93.85%). more..
Prediction if absent:
active (3.29%)
decoy (96.71%)
5activating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (3.29% instead of 93.85%). more..
Prediction if absent:
active (3.29%)
decoy (96.71%)
66xactivating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (6.15% instead of 93.85%). more..
Prediction if absent:
active (6.15%)
decoy (93.85%)
74xactivating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (21.54% instead of 93.85%). more..
Prediction if absent:
active (21.54%)
decoy (78.46%)
8activating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (29.82% instead of 93.85%). more..
Prediction if absent:
active (29.82%)
decoy (70.18%)
99xactivating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (56.2% instead of 93.85%). more..
Prediction if absent:
active (56.2%)
decoy (43.8%)
10activating  
The fragment is present in the test compound, it has an activating effect on the prediction:
If absent, the compound would be predicted as active with decreased probability (59.05% instead of 93.85%). more..
Prediction if absent:
active (59.05%)
decoy (40.95%)
More fragments
ABSENT FragmentEffect
1de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (3.45% instead of 93.85%). more..
Prediction if present:
active (3.45%)
decoy (96.55%)
2de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (3.5% instead of 93.85%). more..
Prediction if present:
active (3.5%)
decoy (96.5%)
3de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (5.18% instead of 93.85%). more..
Prediction if present:
active (5.18%)
decoy (94.82%)
4de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (5.38% instead of 93.85%). more..
Prediction if present:
active (5.38%)
decoy (94.62%)
5de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (6.31% instead of 93.85%). more..
Prediction if present:
active (6.31%)
decoy (93.69%)
6de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (6.73% instead of 93.85%). more..
Prediction if present:
active (6.73%)
decoy (93.27%)
7de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (6.97% instead of 93.85%). more..
Prediction if present:
active (6.97%)
decoy (93.03%)
8de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (7.04% instead of 93.85%). more..
Prediction if present:
active (7.04%)
decoy (92.96%)
9de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (7.44% instead of 93.85%). more..
Prediction if present:
active (7.44%)
decoy (92.56%)
10de-activating  
The fragment is absent in the test compound. If present, it would have a de-activating effect on the prediction:
The compound would be predicted as active with decreased probability (8.82% instead of 93.85%). more..
Prediction if present:
active (8.82%)
decoy (91.18%)
More fragments