Molecule card · MolClass #36426
24816531
24816531: 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
- 24816531Mitochondrial Fusion · compound_name
- MolClass ID
- 36426
- InChIKey
- SHWJSQJOLTUVBC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)[N+]=4CC(O)(c2ccc(F)cc2)N3CCCCC3=4
- Standard InChI
- InChI=1S/C20H22FN2O2/c1-25-18-11-9-17(10-12-18)22-14-20(24,15-5-7-16(21)8-6-15)23-13-3-2-4-19(22)23/h5-12,24H,2-4,13-14H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[N+]2=C3N(CCCC3)C(c4ccccc4)C2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.401
- 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 · 24816531