Molecule card · MolClass #24859
K783-0098
K783-0098: 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
- K783-0098Compound aggregation · compound_name
- MolClass ID
- 24859
- InChIKey
- MGXNLEXRLPEJDJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCc3ccc(F)cc3
- Standard InChI
- InChI=1S/C22H21FN2O4S/c1-29-20-10-12-21(13-11-20)30(27,28)25-15-17-2-6-18(7-3-17)22(26)24-14-16-4-8-19(23)9-5-16/h2-13,25H,14-15H2,1H3,(H,24,26)
- Stored Murcko scaffold
- S(NCc1ccc(cc1)[CH]NCc2ccccc2)c3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.772
- 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 · K783-0098