Molecule card · MolClass #12952
1917003
1917003: 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
- 12952
- InChIKey
- KUNGXQJOTZWDCW-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCC(O)C(CCc1ccc(O)c(c1)S(=O)(=O)O)N2
- Standard InChI
- InChI=1S/C14H15NO5S/c1-9-2-6-12(16)11(15-9)5-3-10-4-7-13(17)14(8-10)21(18,19)20/h2,4,6-8,16-17H,3,5H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1ccccc1CCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.095
- 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 · 1917003