Molecule card · MolClass #35573
855535
855535: 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
- 855535Mitochondrial Fusion · compound_name
- MolClass ID
- 35573
- InChIKey
- FEBLZLNTKCEFIT-VSXGLTOVSA-N
- Canonical SMILES
- CC3(C)(OC4CC2C5CC(F)C1=CC(=O)C=CC1(C)C5(F)(C(O)CC2(C)C4(O3)(C(=O)CO)))
- Standard InChI
- InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
- Stored Murcko scaffold
- O1COC2C1CC3C2CCC4C5C=C[CH]C=C5CCC43
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 00729#175
- Flunisolide#1422
- Budesonide#1719
- Fluocinonide#1848
- FLUOCINONIDE#2218
- FLUNISOLIDE#2324
- 24867460#9412
- 3177453#11972
- 3060147#11978
- 103557069#25220
- 14728470#26395
- CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO#151963
- CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C#155043
- CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1#155771
- CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1#155805
- CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO#156180
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.153
- 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 · 855535