Molecule card · MolClass #80348
BTB 10539
BTB 10539: 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 10539Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80348
- InChIKey
- VYYBCAHILYIJAJ-OBGWFSINSA-N
- Canonical SMILES
- CCCCCCCC2CCCC2(=NOC(=O)c1cccs1)
- Standard InChI
- InChI=1S/C17H25NO2S/c1-2-3-4-5-6-9-14-10-7-11-15(14)18-20-17(19)16-12-8-13-21-16/h8,12-14H,2-7,9-11H2,1H3/b18-15+
- Stored Murcko scaffold
- N(O[CH]c1sccc1)=C2CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.545
- 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 10539