Molecule card · MolClass #24700
4137-1362
4137-1362: 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
- 4137-1362Compound aggregation · compound_name
- MolClass ID
- 24700
- InChIKey
- OTOPGKPXYBHQIQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl)c4ccco4
- Standard InChI
- InChI=1S/C22H15ClN2O4/c23-15-5-3-14(4-6-15)18-11-12-20(29-18)22(27)25-17-9-7-16(8-10-17)24-21(26)19-2-1-13-28-19/h1-13H,(H,24,26)(H,25,27)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccc(cc2)N[CH]c3oc(cc3)-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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.819 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.939
- 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 · 4137-1362