Molecule card · MolClass #17429
1476246
1476246: 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
- 17429
- InChIKey
- AGBJSRBGYGJNLA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc1nc(cs1)C2CCNCC2
- Standard InChI
- InChI=1S/C11H11N3S/c1-2-5-13-11-14-10(8-15-11)9-3-6-12-7-4-9/h2-4,6-8H,1,5H2,(H,13,14)
- Stored Murcko scaffold
- n1ccc(cc1)-c2ncsc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.527
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1476246