Molecule card · MolClass #24032
HMDB02032
HMDB02032: 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
- HMDB02032Metabolite Likeness · compound_name
- MolClass ID
- 24032
- InChIKey
- CLGFIVUFZRGQRP-UHFFFAOYSA-N
- Canonical SMILES
- NC=1NC(=O)C=2NC(=O)NC=2(N=1)
- Standard InChI
- InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
- Stored Murcko scaffold
- N1=CN[CH]C=2N[CH]NC12
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 167.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.62
- 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 · HMDB02032