Molecule card · MolClass #12592
1914462
1914462: 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
- MolClass ID
- 12592
- InChIKey
- DBCUQKKNQBCTBB-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccccc1S(=O)(=O)N2CCNCC2
- Standard InChI
- InChI=1S/C10H13N3O4S/c14-13(15)9-3-1-2-4-10(9)18(16,17)12-7-5-11-6-8-12/h1-4,11H,5-8H2
- Stored Murcko scaffold
- S(c1ccccc1)N2CCNCC2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.406
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1914462