Molecule card · MolClass #81182
RJC 01412
RJC 01412: 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
- RJC 01412Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81182
- InChIKey
- UBNXNLNSZMZHDD-SFQUDFHCSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)C=C2CCCc3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C19H15NO/c20-13-15-10-8-14(9-11-15)12-17-6-3-5-16-4-1-2-7-18(16)19(17)21/h1-2,4,7-12H,3,5-6H2/b17-12+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]c3ccccc3CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.208
- 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 · RJC 01412