Molecule card · MolClass #23980
HMDB01182
HMDB01182: 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
- HMDB01182Metabolite Likeness · compound_name
- MolClass ID
- 23980
- InChIKey
- BYUOBSUZYQAFJM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC=2NC=NC(=O)C=2(N1)
- Standard InChI
- InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)
- Stored Murcko scaffold
- N1=CNC=2N[CH]NC2[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 152.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.019
- 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 · HMDB01182