Molecule card · MolClass #80351
BTB 11781
BTB 11781: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- BTB 11781Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80351
- InChIKey
- LENDLYABEQECQD-MDZDMXLPSA-N
- Canonical SMILES
- O=C(C=CSc2nc1ccccc1s2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H10ClNOS2/c17-12-7-5-11(6-8-12)14(19)9-10-20-16-18-13-3-1-2-4-15(13)21-16/h1-10H/b10-9+
- Stored Murcko scaffold
- n1c(SC=C[CH]c2ccccc2)sc3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.597
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 11781