Molecule card · MolClass #49853
22417038
22417038: 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
- 22417038Mitochondrial Fusion · compound_name
- MolClass ID
- 49853
- InChIKey
- WMWUKVGFJMEURD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)CSCCNC(Nc2ccccc2)=S
- Standard InChI
- InChI=1S/C17H20N2S2/c1-14-6-5-7-15(12-14)13-21-11-10-18-17(20)19-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)
- Stored Murcko scaffold
- S(Cc1ccccc1)CCN[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.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.609
- 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 · 22417038