Molecule card · MolClass #24343
0564-0071
0564-0071: 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
- 0564-0071Compound aggregation · compound_name
- MolClass ID
- 24343
- InChIKey
- IJQHWDLCWZWVFK-XSFVSMFZSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)c2ccc(cc2)N=Cc3ccccc3
- Standard InChI
- InChI=1S/C19H14N2O2/c22-21(23)19-12-8-17(9-13-19)16-6-10-18(11-7-16)20-14-15-4-2-1-3-5-15/h1-14H/b20-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc(cc2)-c3ccccc3
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
- 1
- 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
- 55.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.208
- 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.
Compound aggregation
Dataset #16 · 0564-0071