Molecule card · MolClass #80332
BTB 06691
BTB 06691: 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 06691Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80332
- InChIKey
- XOZOIOIROIMMHE-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(cc(c2(OC(=O)NC(=O)c1c(cccc1Cl)Cl))Br)C3SCCS3
- Standard InChI
- InChI=1S/C18H14BrCl2NO4S2/c1-25-13-8-9(17-27-5-6-28-17)7-10(19)15(13)26-18(24)22-16(23)14-11(20)3-2-4-12(14)21/h2-4,7-8,17H,5-6H2,1H3,(H,22,23,24)
- Stored Murcko scaffold
- O([CH]N[CH]c1ccccc1)c2ccc(cc2)C3SCCS3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 523.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.245
- 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
- 86.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 53.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 58.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 60.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
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
- 28.5%
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
- 24.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 06691