Molecule card · MolClass #50761
17433761
17433761: 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
- 17433761Mitochondrial Fusion · compound_name
- MolClass ID
- 50761
- InChIKey
- FZSLITOVSXECPA-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(NC(Nc1ccc(cc1)OCc2ccccc2)=S)c(c3)OC
- Standard InChI
- InChI=1S/C22H22N2O3S/c1-25-19-12-13-20(21(14-19)26-2)24-22(28)23-17-8-10-18(11-9-17)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H2,23,24,28)
- Stored Murcko scaffold
- O(c1ccc(cc1)N[CH]Nc2ccccc2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.712
- 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 · 17433761