Molecule card · MolClass #48793
3712778
3712778: 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
- 3712778Mitochondrial Fusion · compound_name
- MolClass ID
- 48793
- InChIKey
- YSXQPUSTLZPULH-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(CCN(CCS(=O)(=O)C(F)(F)F)CC1CCCO1)C(F)(F)F
- Standard InChI
- InChI=1S/C11H17F6NO5S2/c12-10(13,14)24(19,20)6-3-18(8-9-2-1-5-23-9)4-7-25(21,22)11(15,16)17/h9H,1-8H2
- Stored Murcko scaffold
- O1CCCC1
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.
- LOPAC 01074#781
- 97-99-4#4202
- 96-47-9#4672
- 109-99-9#5918
- 9005-65-6#6027
- 16817#9689
- HMDB03224#24095
- HMDB12285#24286
- 103746130#25148
- 103730562#25152
- 14719303#29463
- 17403248#33609
- [ClH-].CC1OC(CC1O)C[N+](C)(C)C#154008
- OC1COC(O)C1O#156551
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.05
- 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 · 3712778