Molecule card · MolClass #33616
22414724
22414724: 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
- 22414724Antifungal Pump Inhibitors · compound_name22414724Mitochondrial Fusion · compound_name
- MolClass ID
- 33616
- InChIKey
- ADXCKCOKWMDXRE-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCOC(O1)C2=COc3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C14H14O4/c1-9-6-7-16-14(18-9)11-8-17-12-5-3-2-4-10(12)13(11)15/h2-5,8-9,14H,6-7H2,1H3
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)C3OCCCO3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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 · 22414724
Mitochondrial Fusion
Dataset #19 · 22414724