Molecule card · MolClass #4342
10227-50-6
10227-50-6: 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
- 4342
- InChIKey
- OQEJNPNAYASGQD-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NCCN1c2nccs2
- Standard InChI
- InChI=1S/C6H7N3OS/c10-5-7-1-3-9(5)6-8-2-4-11-6/h2,4H,1,3H2,(H,7,10)
- Stored Murcko scaffold
- n1ccsc1N2[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.
- Niridazole#1561
- 10560-74-4#8298
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 169.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.58
- 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 · 10227-50-6