Molecule card · MolClass #5870
136911-37-0
136911-37-0: 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
- 5870
- InChIKey
- HGNYQSJBHGCOTH-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN=N1
- Standard InChI
- InChI=1S/C3H7N3/c1-6-3-2-4-5-6/h2-3H2,1H3
- Stored Murcko scaffold
- N1=NCCN1
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.
- 17886-23-6#6110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 85.108 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.543
- 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 · 136911-37-0