Molecule card · MolClass #24716
4456-0561
4456-0561: 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
- 4456-0561Compound aggregation · compound_name
- MolClass ID
- 24716
- InChIKey
- SDMCEPFAHUNUAV-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(C(=O)c1c3(cccc1S(=O)(=O)Nc2ccccc2))
- Standard InChI
- InChI=1S/C20H13NO4S/c22-19-14-9-4-5-10-15(14)20(23)18-16(19)11-6-12-17(18)26(24,25)21-13-7-2-1-3-8-13/h1-12,21H
- Stored Murcko scaffold
- S(Nc1ccccc1)c2cccc3cc4ccccc4cc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.801
- 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 · 4456-0561