Molecule card · MolClass #52668
CD 05196
CD 05196: 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 05196Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 52668
- InChIKey
- KYNIZFXBIQSOKI-SOFGYWHQSA-N
- Canonical SMILES
- N#CC(=Cc1ccc([N+](=O)[O-])s1)C(=O)c2ccco2
- Standard InChI
- InChI=1S/C12H6N2O4S/c13-7-8(12(15)10-2-1-5-18-10)6-9-3-4-11(19-9)14(16)17/h1-6H/b8-6+
- Stored Murcko scaffold
- o1cccc1[CH]C=Cc2sccc2
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
- 125.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.138
- 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 05196