Molecule card · MolClass #23871
ZINC01197038
ZINC01197038: 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
- ZINC01197038Metabolite Likeness · compound_name
- MolClass ID
- 23871
- InChIKey
- WTAWQOVCASBPMR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)[N-]c2ccccn2)S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H14ClN2O4S2/c1-13-5-8-16(26(22,23)15-9-6-14(19)7-10-15)12-17(13)27(24,25)21-18-4-2-3-11-20-18/h2-12H,1H3/q-1
- Stored Murcko scaffold
- n1ccccc1[N-]Sc2cccc(Sc3ccccc3)c2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.847
- 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 · ZINC01197038