Molecule card · MolClass #50094
22406358
22406358: 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
- 22406358Mitochondrial Fusion · compound_name
- MolClass ID
- 50094
- InChIKey
- IOJLUTCFOLKQCN-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)c1ccc(cc1)NC(Nc2ccc(cc2)OC)=S
- Standard InChI
- InChI=1S/C18H22N2OS/c1-4-13(2)14-5-7-15(8-6-14)19-18(22)20-16-9-11-17(21-3)12-10-16/h5-13H,4H2,1-3H3,(H2,19,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Nc2ccccc2
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.
View all molecules with this 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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.146
- 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 · 22406358