Molecule card · MolClass #80321
BTB 04953
BTB 04953: 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 04953Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80321
- InChIKey
- Not recorded
- Canonical SMILES
- Br.N#Cc1cccc(c1)CSc2[nH]c3ccc(cc3(n2))C(F)(F)F
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(SCc2ccccc2)[nH]c3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.012
- 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 04953