Molecule card · MolClass #24502
1332-0020
1332-0020: 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
- 1332-0020Compound aggregation · compound_name
- MolClass ID
- 24502
- InChIKey
- CBAJYLDAWLHOSV-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)C1=C(C)N(C)C(=N)S1
- Standard InChI
- InChI=1S/C10H18N2S/c1-6-10(3,4)8-7(2)12(5)9(11)13-8/h11H,6H2,1-5H3
- Stored Murcko scaffold
- S1C=CN[CH]1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.951
- 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.
Compound aggregation
Dataset #16 · 1332-0020