Molecule card · MolClass #53276
BTB 06908
BTB 06908: 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
- BTB 06908Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 53276
- InChIKey
- JAMAMUUBXCPSDU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CS(=O)(=O)N(Cc1ccccc1)c3cc(ccc23)Cl
- Standard InChI
- InChI=1S/C15H12ClNO3S/c16-12-6-7-13-14(8-12)17(21(19,20)10-15(13)18)9-11-4-2-1-3-5-11/h1-8H,9-10H2
- Stored Murcko scaffold
- S1N(c2ccccc2[CH]C1)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.78 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.351
- 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
- 92.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 98.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 57.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 06908