Molecule card · MolClass #24631
2150-0278
2150-0278: 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
- 2150-0278Compound aggregation · compound_name
- MolClass ID
- 24631
- InChIKey
- CSHGSSRHGXELIU-SFQUDFHCSA-N
- Canonical SMILES
- OC(=O)c1cc(ccc1(O))N4C(=O)C(=Cc2ccc(cc2)Cl)C=C4(c3ccccc3)
- Standard InChI
- InChI=1S/C24H16ClNO4/c25-18-8-6-15(7-9-18)12-17-13-21(16-4-2-1-3-5-16)26(23(17)28)19-10-11-22(27)20(14-19)24(29)30/h1-14,27H,(H,29,30)/b17-12+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2C=C(c3ccccc3)N([CH]2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.666
- 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 · 2150-0278