Molecule card · MolClass #10598
970060
970060: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 970060HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10598
- InChIKey
- XHMGCFZBVCICDV-UHFFFAOYSA-N
- Canonical SMILES
- CN(c2ccccc2(C(=O)NCc1ccccn1))S(C)(=O)=O
- Standard InChI
- InChI=1S/C15H17N3O3S/c1-18(22(2,20)21)14-9-4-3-8-13(14)15(19)17-11-12-7-5-6-10-16-12/h3-10H,11H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- n1ccccc1CN[CH]c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 1727701#11545
- O=C(NCc1ccccn1)c1ccc(OCC#C)cc1#152966
- CCCCC(=O)Nc1ccc(cc1)C(=O)NCc1ccccn1#152986
- C=CCOc1cccc(c1)C(=O)NCc1ccccn1#152994
- [O-][N+](=O)c1c(C)cccc1C(=O)NCc1ccccn1#153000
- FC(F)(F)c1cccc(c1)C(=O)NCc1ccccn1#153005
- CC(=C)COc1ccc(cc1)C(=O)NCc1ccccn1#153019
- COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCc1ccccn1#153025
- CS(=O)(=O)N(CC=C)c1ccc(cc1)C(=O)NCc1ccccn1#153099
- Fc1cc(Cl)c(cc1F)C(=O)NCc1ccccn1#153111
- Oc1ccccc1C(=O)NCc1ccccn1#153134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.777
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 72.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 60.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 970060