Molecule card · MolClass #24177
HMDB06039
HMDB06039: 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
- HMDB06039Metabolite Likeness · compound_name
- MolClass ID
- 24177
- InChIKey
- Not recorded
- Canonical SMILES
- O=C1NC(=O)c2[nH]c(nc2(N1))Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2[CH]N[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 86.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.32
- 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 · HMDB06039