Molecule card · MolClass #80865
BTB 11385
BTB 11385: 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 11385Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80865
- InChIKey
- MKKFBMMVSZMAGN-CMDGGOBGSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SC=CC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C15H14N2OS/c1-11-10-12(2)17-15(16-11)19-9-8-14(18)13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+
- Stored Murcko scaffold
- n1cccnc1SC=C[CH]c2ccccc2
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
- 3
- 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
- 68.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.859
- 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 11385