Molecule card · MolClass #24817
C231-0155
C231-0155: 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
- C231-0155Compound aggregation · compound_name
- MolClass ID
- 24817
- InChIKey
- AFLHZDBZALRVIQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2=CN(C(=O)N2)c3ccccc3
- Standard InChI
- InChI=1S/C16H14N2O2/c1-20-14-9-7-12(8-10-14)15-11-18(16(19)17-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,19)
- Stored Murcko scaffold
- c1ccc(cc1)C2=CN([CH]N2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.992
- 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 · C231-0155