Molecule card · MolClass #23470
ZINC25741597
ZINC25741597: 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
- ZINC25741597Metabolite Likeness · compound_name
- MolClass ID
- 23470
- InChIKey
- WLZSVXSSFYUSJB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cc(cc1Cl)S(=O)(=O)[N-]c2ccc(N)c(c2)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H10ClN4O6S/c1-7-10(14)5-9(6-12(7)17(19)20)25(23,24)16-8-2-3-11(15)13(4-8)18(21)22/h2-6H,15H2,1H3/q-1
- Stored Murcko scaffold
- [N-](Sc1ccccc1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.222
- 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 · ZINC25741597