Molecule card · MolClass #46970
24785434
24785434: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24785434Mitochondrial Fusion · compound_name
- MolClass ID
- 46970
- InChIKey
- GWJWKHBCSBIDAQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN2CCN(Cc1ccc(cc1)C#CC(C)(C)O)CC2(CCO)
- Standard InChI
- InChI=1S/C22H34N2O2/c1-18(2)15-24-13-12-23(17-21(24)10-14-25)16-20-7-5-19(6-8-20)9-11-22(3,4)26/h5-8,18,21,25-26H,10,12-17H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCNCC2
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.
- Trimetazidine dihydrochloride#1735
- 24800215#37504
- 24798417#39474
- 24800799#40421
- 4241059#40802
- 24800204#42900
- 24782182#47080
- CC(=O)NC(=O)C(=CN1CCN(CC1)Cc1ccccc1)C#N#154624
- Cl.Cl.COc1ccc(CN2CCNCC2)c(OC)c1OC#155420
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.665
- 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.
Mitochondrial Fusion
Dataset #19 · 24785434