Molecule card · MolClass #18323
2066439
2066439: 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
- MolClass ID
- 18323
- InChIKey
- PZGJVWGHJXLBFJ-CSKARUKUSA-N
- Canonical SMILES
- Nc1ccc3c(c1)CC(=Cc2ccco2)C3(=O)
- Standard InChI
- InChI=1S/C14H11NO2/c15-11-3-4-13-9(7-11)6-10(14(13)16)8-12-2-1-5-17-12/h1-5,7-8H,6,15H2/b10-8+
- Stored Murcko scaffold
- o1cccc1C=C2[CH]c3ccccc3C2
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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.524
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2066439