Molecule card · MolClass #40633
24800934
24800934: 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
- 24800934Mitochondrial Fusion · compound_name
- MolClass ID
- 40633
- InChIKey
- REZKDIKSEAMYQF-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(CC2(CC(c1ccccc1)c3ccc(O)cc3(O2))(NC(N4)=S))
- Standard InChI
- InChI=1S/C20H22N2O2S/c1-19(2)12-20(22-18(25)21-19)11-16(13-6-4-3-5-7-13)15-9-8-14(23)10-17(15)24-20/h3-10,16,23H,11-12H2,1-2H3,(H2,21,22,25)
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccccc3)CC14N[CH]NCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.333
- 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 · 24800934