Molecule card · MolClass #12612
1140669
1140669: 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
- 12612
- InChIKey
- NWWYAULMPSIJDD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)S(=O)(=O)c2ccc3nc1CCCCc1n3(c2)
- Standard InChI
- InChI=1S/C15H20N2O2S/c1-15(2,3)20(18,19)11-8-9-14-16-12-6-4-5-7-13(12)17(14)10-11/h8-10H,4-7H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccn2c3c1CCCC3
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.
- 1517971#12509
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 59.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.475
- 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 · 1140669