Molecule card · MolClass #31425
4263966
4263966: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4263966Antifungal Pump Inhibitors · compound_name4263966Mitochondrial Fusion · compound_name
- MolClass ID
- 31425
- InChIKey
- DGHBFDXEJIWWNA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cncc(c1)OC(=O)OCc2ccccc2
- Standard InChI
- InChI=1S/C14H11NO5/c16-13(17)11-6-12(8-15-7-11)20-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
- Stored Murcko scaffold
- n1cccc(O[CH]OCc2ccccc2)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.051
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 4263966
Mitochondrial Fusion
Dataset #19 · 4263966