Molecule card · MolClass #23424
ZINC12959271
ZINC12959271: 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
- ZINC12959271Metabolite Likeness · compound_name
- MolClass ID
- 23424
- InChIKey
- GIWPLHJVTUQGKQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ccccc2(NS(=O)(=O)c1cc(ccc1Cl)Cl))Nc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C20H14Cl4N2O3S2/c21-12-6-8-16(15(24)9-12)25-20(27)11-30-18-4-2-1-3-17(18)26-31(28,29)19-10-13(22)5-7-14(19)23/h1-10,26H,11H2,(H,25,27)
- Stored Murcko scaffold
- S(Nc1ccccc1SC[CH]Nc2ccccc2)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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 536.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.418
- 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 · ZINC12959271