Molecule card · MolClass #24096
HMDB01195
HMDB01195: 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
- HMDB01195Metabolite Likeness · compound_name
- MolClass ID
- 24096
- InChIKey
- WBJZXBUVECZHCE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C(=O)C1CNC=2N=C(N)NC(=O)C=2(N1)
- Standard InChI
- InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)
- Stored Murcko scaffold
- N1=CN[CH]C=2NCCNC12
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.717
- 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 · HMDB01195