Molecule card · MolClass #14771
3123355
3123355: 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
- 14771
- InChIKey
- IFRXEWIMQYRNMT-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)CNc2c(nc1ccccn12)c3ccsc3
- Standard InChI
- InChI=1S/C13H13N5OS/c14-17-11(19)7-15-13-12(9-4-6-20-8-9)16-10-3-1-2-5-18(10)13/h1-6,8,15H,7,14H2,(H,17,19)
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3cscc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.178
- 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 · 3123355