Molecule card · MolClass #4747
30235-27-9
30235-27-9: 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
- 4747
- InChIKey
- XOHZQGAYUHOJPR-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(cs1)c2cccnc2
- Standard InChI
- InChI=1S/C8H7N3S/c9-8-11-7(5-12-8)6-2-1-3-10-4-6/h1-5H,(H2,9,11)
- Stored Murcko scaffold
- n1cccc(c1)-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
- 3
- 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
- 80.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.789
- 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 · 30235-27-9