Molecule card · MolClass #30221
24830235
24830235: 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
- 24830235Antifungal Pump Inhibitors · compound_name24830235Mitochondrial Fusion · compound_name
- MolClass ID
- 30221
- InChIKey
- LNUAAHAFERZTED-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC2(C)(Oc3ccccc3(CC2(C(C)C1(CNCCCN(C)C))))
- Standard InChI
- InChI=1S/C22H36N2O/c1-16-14-22(3)20(13-18-9-6-7-10-21(18)25-22)17(2)19(16)15-23-11-8-12-24(4)5/h6-7,9-10,16-17,19-20,23H,8,11-15H2,1-5H3
- Stored Murcko scaffold
- O1c2ccccc2CC3CCCCC13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.406
- 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 · 24830235
Mitochondrial Fusion
Dataset #19 · 24830235