Molecule card · MolClass #24741
5591-2622
5591-2622: 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
- 5591-2622Compound aggregation · compound_name
- MolClass ID
- 24741
- InChIKey
- YTPXJHDTZMTBKU-VYIQYICTSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)S(=O)(=O)N=C3C=C(Nc2ccc(O)cc2)C(=O)c4ccccc34
- Standard InChI
- InChI=1S/C25H22N2O4S/c1-16(2)17-7-13-20(14-8-17)32(30,31)27-23-15-24(26-18-9-11-19(28)12-10-18)25(29)22-6-4-3-5-21(22)23/h3-16,26,28H,1-2H3/b27-23-
- Stored Murcko scaffold
- N(Sc1ccccc1)=C2C=C([CH]c3ccccc23)Nc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.826
- 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 · 5591-2622