Molecule card · MolClass #24262
HMDB12182
HMDB12182: 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
- HMDB12182Metabolite Likeness · compound_name
- MolClass ID
- 24262
- InChIKey
- GIKQOZJNGHZXSN-UHFFFAOYSA-N
- Canonical SMILES
- OC=1NC2C=NC=NC2(N=1)
- Standard InChI
- InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)
- Stored Murcko scaffold
- N=1C=NC2N=CNC2C1
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
- 5
- 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
- 69.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 138.128 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.866
- 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 · HMDB12182