Molecule card · MolClass #80959
GK 02915
GK 02915: 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
- GK 02915Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80959
- InChIKey
- HBWGSCWAYXGITP-UHFFFAOYSA-N
- Canonical SMILES
- C(Cc1ccc(cc1)Cl)Nc3ncnc2c3(ccs2)
- Standard InChI
- InChI=1S/C14H12ClN3S/c15-11-3-1-10(2-4-11)5-7-16-13-12-6-8-19-14(12)18-9-17-13/h1-4,6,8-9H,5,7H2,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc(NCCc2ccccc2)c3ccsc13
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.
- 1448320#15873
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.457
- 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
- 50.5%
- Applicability domain
- In domain
- Scaffold similarity
- 72.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.5%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 78.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · GK 02915