Molecule card · MolClass #7367
58139-47-2
58139-47-2: 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
- 7367
- InChIKey
- ZIJZEJQXPLFJIC-UHFFFAOYSA-N
- Canonical SMILES
- OCCN(CCO)c2nc(nc1ccccc12)c3cccs3
- Standard InChI
- InChI=1S/C16H17N3O2S/c20-9-7-19(8-10-21)16-12-4-1-2-5-13(12)17-15(18-16)14-6-3-11-22-14/h1-6,11,20-21H,7-10H2
- Stored Murcko scaffold
- n1cc2ccccc2nc1-c3sccc3
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.
- 33372-39-3#8349
- 33389-36-5#8722
- 2070275#14848
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.694
- 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.
Toxicity Benchmark
Dataset #5 · 58139-47-2