Molecule card · MolClass #24646
2652-0902
2652-0902: 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
- 2652-0902Compound aggregation · compound_name
- MolClass ID
- 24646
- InChIKey
- KGRRICPLDGATOM-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)c2cccc1c(ccc3(c12))NC(=O)c4ccc(C)cc4
- Standard InChI
- InChI=1S/C21H18N2O2/c1-3-23-18-12-11-17(15-5-4-6-16(19(15)18)21(23)25)22-20(24)14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,22,24)
- Stored Murcko scaffold
- [N]1[CH]c2cccc3c(ccc1c23)N[CH]c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.21
- 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 · 2652-0902