Molecule card · MolClass #24129
HMDB04078
HMDB04078: 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
- HMDB04078Metabolite Likeness · compound_name
- MolClass ID
- 24129
- InChIKey
- FSBKJYLVDRVPTK-UHFFFAOYSA-N
- Canonical SMILES
- NC=2C(=O)C=C1Oc3cccc(C(O)=O)c3(N=C1C=2(C(O)=O))
- Standard InChI
- InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
- Stored Murcko scaffold
- N1=c2ccccc2Oc3ccccc13
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.
- 26666807#26497
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.728
- 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 · HMDB04078