Molecule card · MolClass #23947
HMDB00292
HMDB00292: 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
- HMDB00292Metabolite Likeness · compound_name
- MolClass ID
- 23947
- InChIKey
- FAIAJSOSTNJZCI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)C2=NC=NC2(=N1)
- Standard InChI
- InChI=1S/C5H2N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H,9,10,11)
- Stored Murcko scaffold
- n1cnc-2c[nH]cnc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 150.095 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.032
- 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 · HMDB00292