Molecule card · MolClass #24733
5275-0031
5275-0031: 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
- 5275-0031Compound aggregation · compound_name
- MolClass ID
- 24733
- InChIKey
- RSHNZQIRXYERPR-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)NC(c1ccccc1)c2cc(c3cccnc3(c2(O)))Cl
- Standard InChI
- InChI=1S/C20H19ClN2O2/c1-2-7-17(24)23-18(13-8-4-3-5-9-13)15-12-16(21)14-10-6-11-22-19(14)20(15)25/h3-6,8-12,18,25H,2,7H2,1H3,(H,23,24)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.565
- 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 · 5275-0031