Molecule card · MolClass #27639
17409598
17409598: 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
- 17409598Antifungal Pump Inhibitors · compound_name17409598Mitochondrial Fusion · compound_name
- MolClass ID
- 27639
- InChIKey
- UUGYSJYNNDNYTN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)COC2=COC(CO)=CC2(=O)
- Standard InChI
- InChI=1S/C14H14O4/c1-10-2-4-11(5-3-10)8-18-14-9-17-12(7-15)6-13(14)16/h2-6,9,15H,7-8H2,1H3
- Stored Murcko scaffold
- O1C=C[CH]C(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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 17409598
Mitochondrial Fusion
Dataset #19 · 17409598