Molecule card · MolClass #5030
123098-37-3
123098-37-3: 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
- 5030
- InChIKey
- BLEZPTWBEBVEJM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CNC(=O)N(C(C)=O)C1(=O)
- Standard InChI
- InChI=1S/C7H9N3O4/c1-4(11)9-3-8-6(13)10(5(2)12)7(9)14/h3H2,1-2H3,(H,8,13)
- Stored Murcko scaffold
- [N]1[CH][N]CN[CH]1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.331
- 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 · 123098-37-3