Molecule card · MolClass #36891
22412758
22412758: 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
- 22412758Mitochondrial Fusion · compound_name
- MolClass ID
- 36891
- InChIKey
- DIBJGOCHXJJHIV-KKXDTOCCSA-N
- Canonical SMILES
- CC(C)c2ccc3NC(C1CCOC1c3(c2))c4cccs4
- Standard InChI
- InChI=1S/C18H21NOS/c1-11(2)12-5-6-15-14(10-12)18-13(7-8-20-18)17(19-15)16-4-3-9-21-16/h3-6,9-11,13,17-19H,7-8H2,1-2H3/t13-,17-,18-/m0/s1
- Stored Murcko scaffold
- O1CCC2C1c3ccccc3NC2c4sccc4
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.
- 22403470#36467
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.929
- 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 · 22412758