Molecule card · MolClass #80396
CD 08396
CD 08396: 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
- CD 08396Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80396
- InChIKey
- BENVIHGIZDOUPU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2csc(NC(=O)Nc1ccc(cc1)Cl)n2
- Standard InChI
- InChI=1S/C14H16ClN3OS/c1-14(2,3)11-8-20-13(17-11)18-12(19)16-10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H2,16,17,18,19)
- Stored Murcko scaffold
- n1ccsc1N[CH]Nc2ccccc2
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.
- LOPAC 01133#825
- 24830749#48974
- 24821659#49157
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.973
- 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
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 64.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 79.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 63.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 87.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 08396