Molecule card · MolClass #50665
17506433
17506433: 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
- 17506433Mitochondrial Fusion · compound_name
- MolClass ID
- 50665
- InChIKey
- PPQBFGLPMYIRAT-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(CSCC(=O)Nc2ccccc2(c1ccccc1))
- Standard InChI
- InChI=1S/C22H21NOS/c1-17-9-5-6-12-19(17)15-25-16-22(24)23-21-14-8-7-13-20(21)18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,23,24)
- Stored Murcko scaffold
- S(C[CH]Nc1ccccc1-c2ccccc2)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.
- 17506638#50635
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.606
- 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 · 17506433