Molecule card · MolClass #50419
17512612
17512612: 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
- 17512612Mitochondrial Fusion · compound_name
- MolClass ID
- 50419
- InChIKey
- SAMQDOBRDGVNQR-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NCCC(c1ccc(F)cc1)c2ccco2)c3ccccc3
- Standard InChI
- InChI=1S/C19H18FNO3S/c20-16-10-8-15(9-11-16)18(19-7-4-14-24-19)12-13-21-25(22,23)17-5-2-1-3-6-17/h1-11,14,18,21H,12-13H2
- Stored Murcko scaffold
- o1cccc1C(c2ccccc2)CCNSc3ccccc3
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
- 3
- 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
- 67.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.445
- 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 · 17512612