Molecule card · MolClass #6458
3844-63-1
3844-63-1: 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
- 6458
- InChIKey
- GDKLCVAXQJFVJV-UHFFFAOYSA-N
- Canonical SMILES
- O=NN1CCNC1(=O)
- Standard InChI
- InChI=1S/C3H5N3O2/c7-3-4-1-2-6(3)5-8/h1-2H2,(H,4,7)
- Stored Murcko scaffold
- [N]1[CH]NCC1
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.
- 49674723#29256
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
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 115.091 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.425
- 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 · 3844-63-1