Molecule card · MolClass #24869
K786-9409
K786-9409: 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
- K786-9409Compound aggregation · compound_name
- MolClass ID
- 24869
- InChIKey
- SXJJOYBWIPMNLR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(C)cc2)C(=O)NC3CC3
- Standard InChI
- InChI=1S/C19H20N2O4S/c1-12-3-8-16(9-4-12)26(24,25)18-10-5-14(11-17(18)20-13(2)22)19(23)21-15-6-7-15/h3-5,8-11,15H,6-7H2,1-2H3,(H,20,22)(H,21,23)
- Stored Murcko scaffold
- S(c1ccccc1)c2ccc(cc2)[CH]NC3CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.493
- 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 · K786-9409