Molecule card · MolClass #24912
3562-5795
3562-5795: 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
- 3562-5795Compound aggregation · compound_name
- MolClass ID
- 24912
- InChIKey
- LHEQQCBFRBAFJB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)CN3c4ccccc4(C(=O)c2ccccc23)
- Standard InChI
- InChI=1S/C22H18N2O2/c1-15-10-12-16(13-11-15)23-21(25)14-24-19-8-4-2-6-17(19)22(26)18-7-3-5-9-20(18)24/h2-13H,14H2,1H3,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CN2c3ccccc3[CH]c4ccccc42
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.
- 17514948#34970
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
- 342.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.624
- 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 · 3562-5795