Molecule card · MolClass #26029
24802267
24802267: 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
- 24802267Antifungal Pump Inhibitors · compound_name24802267Mitochondrial Fusion · compound_name
- MolClass ID
- 26029
- InChIKey
- WLZIRSCGQBPXHK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC3C1CCC3(C(CC1)[N+]2(C)(CCCCC2))
- Standard InChI
- InChI=1S/C16H28NO2/c1-12(18)19-16-13-6-8-14(16)15(9-7-13)17(2)10-4-3-5-11-17/h13-16H,3-11H2,1-2H3/q+1
- Stored Murcko scaffold
- C1CC[NH+](CC1)C2CCC3CCC2C3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.317
- 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 · 24802267
Mitochondrial Fusion
Dataset #19 · 24802267