Molecule card · MolClass #50618
17507051
17507051: 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
- 17507051Mitochondrial Fusion · compound_name
- MolClass ID
- 50618
- InChIKey
- BKQACYCBLLJVJL-UHFFFAOYSA-N
- Canonical SMILES
- OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn2c3ccccc3(c1ccccc12)
- Standard InChI
- InChI=1S/C20H17F8NO2/c21-17(22)19(25,26)20(27,28)18(23,24)11-31-10-12(30)9-29-15-7-3-1-5-13(15)14-6-2-4-8-16(14)29/h1-8,12,17,30H,9-11H2
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3ccccc32
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.
- CARPROFEN#2235
- 18024-11-8#3030
- 18028-56-3#3304
- 129117-54-0#3407
- 18028-55-2#3681
- 111249-52-6#4267
- 1484-12-4#4421
- 61166-04-9#5114
- 6109-97-3#5311
- 130005-62-8#5335
- 57775-29-8#5395
- 53716-49-7#6432
- 4539-51-9#6573
- 129117-54-0#7931
- 14191-22-1#7946
- 3244-54-0#7980
- 96014-36-7#8074
- 57775-29-8#8085
- 6377-12-4#8108
- 61166-05-0#8111
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.525
- 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 · 17507051