Molecule card · MolClass #32648
24836527
24836527: 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
- 24836527Antifungal Pump Inhibitors · compound_name24836527Mitochondrial Fusion · compound_name
- MolClass ID
- 32648
- InChIKey
- JTFAPYUEBOLXAA-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(C(C)C)C(C1)OCC(O)CNC(C)c2ccccc2
- Standard InChI
- InChI=1S/C21H35NO2/c1-15(2)20-11-10-16(3)12-21(20)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-23H,10-14H2,1-4H3
- Stored Murcko scaffold
- O(CCCNCc1ccccc1)C2CCCCC2
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.
- 24785991#49733
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.908
- 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 · 24836527
Mitochondrial Fusion
Dataset #19 · 24836527