Molecule card · MolClass #4134
16813-36-8
16813-36-8: 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
- 4134
- InChIKey
- NTUQAPWIPIIWLT-UHFFFAOYSA-N
- Canonical SMILES
- O=NN1CCC(=O)NC1(=O)
- Standard InChI
- InChI=1S/C4H5N3O3/c8-3-1-2-7(6-10)4(9)5-3/h1-2H2,(H,5,8,9)
- Stored Murcko scaffold
- [N]1[CH]N[CH]CC1
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.
- 62641-67-2#3698
- 24824969#38732
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
- 78.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 143.101 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.725
- 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 · 16813-36-8