Molecule card · MolClass #55864
KM 08947
KM 08947: 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
- KM 08947Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 55864
- InChIKey
- RJNURKQUNFBADL-CCEZHUSRSA-N
- Canonical SMILES
- CN(C)C=CC(=O)c2ccc(C#Cc1ccccc1)cc2
- Standard InChI
- InChI=1S/C19H17NO/c1-20(2)15-14-19(21)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-15H,1-2H3/b15-14+
- Stored Murcko scaffold
- C(#Cc1ccccc1)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.
- 47195562#28875
- 17415422#33758
- CN(C)C=CC(=O)c1ccc(C#Cc2ccccc2)cc1#150832
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.029
- 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 · KM 08947