Molecule card · MolClass #58879
KM 06501
KM 06501: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- KM 06501Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 58879
- InChIKey
- BQWBJVIJXFSBLH-UHFFFAOYSA-N
- Canonical SMILES
- CS(=NC(=O)Nc1ccc(cc1)OC(F)(F)F)c2ccc(cc2)OC(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C22H16ClF3N2O4S/c1-33(28-21(30)27-16-6-8-18(9-7-16)32-22(24,25)26)19-12-10-17(11-13-19)31-20(29)14-2-4-15(23)5-3-14/h2-13H,1H3,(H,27,30)
- Stored Murcko scaffold
- N(=[S]c1ccc(O[CH]c2ccccc2)cc1)[CH]Nc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.889 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.602
- 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
active
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 67.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 90.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 06501