Molecule card · MolClass #13617
1051142
1051142: 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
- 13617
- InChIKey
- NCKYKYNYJREWCI-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)S(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C11H16N2O2S/c1-12-7-9-13(10-8-12)16(14,15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
- 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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.753
- 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 · 1051142