Home > CPDBAS Mouse

Carcinogenicity ─ CPDBAS Mouse

Dataset sourcesEPA GOLD (1999)
Dataset warnings4 warnings 
  • Removed 39 compounds that could not be read by the CDK library.
  • Removed 528 compounds with missing/invalid enpoint values.
  • Removed 12 duplicate occurences of compounds (with equal endpoint values).
  • Removed 12 compounds that occured multiple times with different endpoint values.
Compounds526× 'inactive', 430× 'active'
ClassifierNaive Bayes
FeaturesFiltered ECFP4 fragments 
The service uses filtered (instead of folded) Extended-Connectivity Fingerprint (ECFP) fragments as features for the prediction algorithm. more..
Num features2048

 

Recent predictions

CompoundMeasured
Some of the query compounds are included in the training dataset. The prediction model is applied as normal. However, it should be easier for the model to predict the measured compounds correctly.
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..
O=C1NC2=C(C=CC=C2)C13CC(C=C(OCO4)C4=C5)=C5C3
  active (97.33%)
N1(C(C2=CN=CC=C2)CCC1)C
  inactive (99.75%)
CN1CCCC1C2=CN=CC=C2
  inactive (99.75%)
CN1C=NC2=C1C(=O)N(C(=O)N2C)Cinactive
  inactive (95.46%)
C/C=C/C/C=C/c1cc2cc3cc4C(=O)O/C/5=C\6/C/7=C/CC[C@H]8[C@H]9[C@@H](/C=C/C)[C@]([C@]%10%11O/C=C/%12\O[C@@H](C(=[N]=[C](=O)/C=C/%13\O[C@@H](/C=C/c4cc3cc2cc1CC)OC(=C%13)/C=C/C=C/C=C/C=C/C)C(=C%12O[P@@](=O)(O6)O7)OC(=O)C5)OCC1=C([C@H]2/C/3=N\[C@@H](C/C(=C/c4cc5cc6cc7cc(C)c(cc7cc6cc5cc4/C=C(/C=C(/O2)\O/N=C\2/O[P@](=O)(O[C@@]3(O1)O[P@](=O)(O/C(=C\1/O[C@@]3(OC(=C%11C3=C([C@@H]1O)O)C(=C(O%10)/C(=C/O)/O)O)C(=O)O)/CO)OC2)O)\O)C)/O)O)O)(O9)O8
  inactive (90.57%)
?
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[P@@](=[O-])(O)[O-])COCC(=[O-])O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.C.CO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)O)O)O)C(=O)[O-].CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)OP(=O)([O-])[O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O.C[C@@H](CO)O.O.P(O)([O-])[O-]
  inactive (100%)
O=C(C1=CC=C(OCC(NC2CCN(CC3=CC=CC=C3)CC2)=O)C=C1)C4=CC=CC=C4
  inactive (99.99%)
CSC1=NC2=C(N=CC=N2)C(N)=N1
  active (96%)
CN(C)C(=N)NC(=N)N
  active (80.98%)
COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
  inactive (100%)