Molecule card · MolClass #24925
4478-4786
4478-4786: 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
- 4478-4786Compound aggregation · compound_name
- MolClass ID
- 24925
- InChIKey
- JDWPEAXQIACTHB-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cc2CCCCc2(nc1SCC(N)=O)
- Standard InChI
- InChI=1S/C12H13N3OS/c13-6-9-5-8-3-1-2-4-10(8)15-12(9)17-7-11(14)16/h5H,1-4,7H2,(H2,14,16)
- Stored Murcko scaffold
- n1cccc2c1CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.631
- 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 · 4478-4786