Molecule card · MolClass #17307
1370410
1370410: 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
- 17307
- InChIKey
- DCGRAZXFTQENEE-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(CC(NC(N1)=S)c2ccccc2)OC
- Standard InChI
- InChI=1S/C13H18N2OS/c1-3-13(16-2)9-11(14-12(17)15-13)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H2,14,15,17)
- Stored Murcko scaffold
- c1ccc(cc1)C2N[CH]NCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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 · 1370410