Molecule card · MolClass #23970
HMDB01014
HMDB01014: 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
- HMDB01014Metabolite Likeness · compound_name
- MolClass ID
- 23970
- InChIKey
- HEXMLHKQVUFYME-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC1N=CNC1(=O)
- Standard InChI
- InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)
- Stored Murcko scaffold
- N1=CN[CH]C1
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.
- HMDB04363#24145
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 156.14 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.223
- 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 · HMDB01014