Molecule card · MolClass #24025
HMDB01982
HMDB01982: 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
- HMDB01982Metabolite Likeness · compound_name
- MolClass ID
- 24025
- InChIKey
- HMLZLHKHNBLLJD-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)NC(=O)C1=C2(NC(=O)N1(C))
- Standard InChI
- InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
- Stored Murcko scaffold
- n1c[nH]c2[N][CH]N[CH]c12
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
- 7
- 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
- 81.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.336
- 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 · HMDB01982