Molecule card · MolClass #23927
HMDB00076
HMDB00076: 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
- Imported compound names
- HMDB00076Metabolite Likeness · compound_name
- MolClass ID
- 23927
- InChIKey
- OIVLITBTBDPEFK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCNC(=O)N1
- Standard InChI
- InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
- Stored Murcko scaffold
- [CH]1N[CH]CCN1
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.
- HMDB00079#23929
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 114.103 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.16
- 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.
Metabolite Likeness
Dataset #15 · HMDB00076