Molecule card · MolClass #23582
ZINC20447944
ZINC20447944: 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
- ZINC20447944Metabolite Likeness · compound_name
- MolClass ID
- 23582
- InChIKey
- AHIJDMDPPPFUSS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(C))S(=O)(=O)N(C)c2ccc3c(c2)cc(C(=O)NC(C)C)s3
- Standard InChI
- InChI=1S/C21H24N2O4S2/c1-13(2)22-21(24)20-12-15-11-16(6-9-19(15)28-20)23(4)29(25,26)17-7-8-18(27-5)14(3)10-17/h6-13H,1-5H3,(H,22,24)
- Stored Murcko scaffold
- s1ccc2cc(ccc12)NSc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.107
- 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.
Metabolite Likeness
Dataset #15 · ZINC20447944