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Ames test mutagenicity ─ AMES

Dataset sourcesSD-File KAZIUS (2005)
Compounds2401× 'mutagen', 1936× 'nonmutagen'
ClassifierRandom Forest (trees: 100)
FeaturesFiltered ECFP4 fragments 
The service uses filtered (instead of folded) Extended-Connectivity Fingerprint (ECFP) fragments as features for the prediction algorithm. more..
Num features4096

 

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..
N1(C(C2=CN=CC=C2)CCC1)C
  nonmutagen (86.5%)
CN1CCCC1C2=CN=CC=C2
  nonmutagen (86.5%)
CN1C=NC2=C1C(=O)N(C(=O)N2C)Cnonmutagen
  nonmutagen (88%)
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
  nonmutagen (54%)
-
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-]
  nonmutagen (84%)
-
O=C(C1=CC=C(OCC(NC2CCN(CC3=CC=CC=C3)CC2)=O)C=C1)C4=CC=CC=C4
  nonmutagen (75%)
?
CSC1=NC2=C(N=CC=N2)C(N)=N1
  nonmutagen (53%)
?
CN(C)C(=N)NC(=N)N
  nonmutagen (60%)
COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
  nonmutagen (73%)
?
O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1
  nonmutagen (95%)