Molecule card · MolClass #80384
CD 05259
CD 05259: 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
- CD 05259Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80384
- InChIKey
- ZCABVEWGFRBFID-JXMROGBWSA-N
- Canonical SMILES
- COc1ccc(c(c1)C(=O)C(C#N)=Cc2cccs2)Br
- Standard InChI
- InChI=1S/C15H10BrNO2S/c1-19-11-4-5-14(16)13(8-11)15(18)10(9-17)7-12-3-2-6-20-12/h2-8H,1H3/b10-7+
- Stored Murcko scaffold
- s1cccc1C=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
- 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
- 78.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.264
- 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 · CD 05259