Molecule card · MolClass #23998
HMDB01412
HMDB01412: 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
- HMDB01412Metabolite Likeness · compound_name
- MolClass ID
- 23998
- InChIKey
- WBFYVDCHGVNRBH-UHFFFAOYSA-N
- Canonical SMILES
- NC=2NC(=O)C=3N=C(CNc1ccc(cc1)C(O)=O)CNC=3(N=2)
- Standard InChI
- InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
- Stored Murcko scaffold
- N1=CN[CH]C=2N=C(CNc3ccccc3)CNC12
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.813
- 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 · HMDB01412