Molecule card · MolClass #24825
C310-1061
C310-1061: 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
- C310-1061Compound aggregation · compound_name
- MolClass ID
- 24825
- InChIKey
- CPEQMYQJHBVWCN-UCQKPKSFSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C3C(=O)N(C)c2cc(ccc2S3)C(=O)NCc4ccccc4
- Standard InChI
- InChI=1S/C25H22N2O3S/c1-27-21-15-19(24(28)26-16-18-6-4-3-5-7-18)10-13-22(21)31-23(25(27)29)14-17-8-11-20(30-2)12-9-17/h3-15H,16H2,1-2H3,(H,26,28)/b23-14-
- Stored Murcko scaffold
- [N]1[CH]C(Sc2ccc([CH]NCc3ccccc3)cc12)=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
- 83.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.521 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 · C310-1061