Molecule card · MolClass #46453
24798973
24798973: 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
- 24798973Mitochondrial Fusion · compound_name
- MolClass ID
- 46453
- InChIKey
- BBFDBYVGRFHDOY-UHFFFAOYSA-N
- Canonical SMILES
- Cc3oc(nc3(CN2CCN(Cc1ccc(F)c(F)c1)C(CCO)C2))c4cccs4
- Standard InChI
- InChI=1S/C22H25F2N3O2S/c1-15-20(25-22(29-15)21-3-2-10-30-21)14-26-7-8-27(17(13-26)6-9-28)12-16-4-5-18(23)19(24)11-16/h2-5,10-11,17,28H,6-9,12-14H2,1H3
- Stored Murcko scaffold
- n1c(occ1CN2CCN(Cc3ccccc3)CC2)-c4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.539
- 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 · 24798973