Molecule card · MolClass #24402
4371-6384
4371-6384: 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
- 4371-6384Compound aggregation · compound_name
- MolClass ID
- 24402
- InChIKey
- KLIISPIJXODJBI-HMAPJEAMSA-N
- Canonical SMILES
- O=C4NC(=Cc1ccc(cc1)OCc2ccccc2)C(=O)N4(Cc3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C24H19ClN2O3/c25-20-10-6-18(7-11-20)15-27-23(28)22(26-24(27)29)14-17-8-12-21(13-9-17)30-16-19-4-2-1-3-5-19/h1-14H,15-16H2,(H,26,29)/b22-14-
- Stored Murcko scaffold
- O(c1ccc(cc1)C=C2[CH]N([CH]N2)Cc3ccccc3)Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.873 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.606
- 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 · 4371-6384