Molecule card · MolClass #30799
14742718
14742718: 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
- 14742718Antifungal Pump Inhibitors · compound_name14742718Mitochondrial Fusion · compound_name
- MolClass ID
- 30799
- InChIKey
- OZAHQGAJFUISJE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC[N+]3(CC#CCOC(c1ccccc1)c2ccccc2)(CCOCC3)
- Standard InChI
- InChI=1S/C24H28NO2/c1-2-15-25(17-20-26-21-18-25)16-9-10-19-27-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-8,11-14,24H,1,15-21H2/q+1
- Stored Murcko scaffold
- C(#CC[NH+]1CCOCC1)COC(c2ccccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.51
- 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 · 14742718
Mitochondrial Fusion
Dataset #19 · 14742718