Molecule card · MolClass #24126
HMDB04068
HMDB04068: 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
- HMDB04068Metabolite Likeness · compound_name
- MolClass ID
- 24126
- InChIKey
- IYJROSHTUKCVIW-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C(=O)C(=O)c3c4c[nH]c5=C(C)C(=O)C(=O)c(c2c[nH]c=1c23)c45
- Standard InChI
- InChI=1S/C18H8N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4H,1-2H3
- Stored Murcko scaffold
- c1cc2[nH]cc3c4cccc5[nH]cc(c(c1)c23)c54
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
- 4
- 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
- 99.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.958
- 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 · HMDB04068