Molecule card · MolClass #11609
2081011
2081011: 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
- 11609
- InChIKey
- BRPCUNWSXFDLON-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)Cc1nc(N(C)C)sn1
- Standard InChI
- InChI=1S/C7H14N4S/c1-10(2)5-6-8-7(11(3)4)12-9-6/h5H2,1-4H3
- Stored Murcko scaffold
- n1scnc1
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.
- 14721687#51901
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.398
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2081011