Molecule card · MolClass #35668
855730
855730: 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
- 855730Mitochondrial Fusion · compound_name
- MolClass ID
- 35668
- InChIKey
- JWRMHDSINXPDHB-OJAGFMMFSA-N
- Canonical SMILES
- CC3CC2C4CC(F)C1=CC(=O)C=CC1(C)C4(F)(C(O)CC2(C)C3(O)C(=O)COC(=O)C(C)(C)C)
- Standard InChI
- InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1
- Stored Murcko scaffold
- [CH]1C=CC2C(=C1)CCC3C2CCC4CCCC43
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 00703#129
- LOPAC 00728#172
- LOPAC 01262#1097
- Clobetasol propionate#1293
- Dexamethasone acetate#1377
- Fluorometholone#1426
- Flumethasone#1427
- Prednisolone#1495
- Triamcinolone#1510
- Methylprednisolone, 6-alpha#1596
- Betamethasone#1641
- Beclomethasone dipropionate#1799
- Alclometasone dipropionate#1858
- Clocortolone pivalate#1874
- Diflorasone Diacetate#1878
- Isoflupredone acetate#1891
- Fluticasone propionate#1973
- Prednicarbate#2014
- Rimexolone#2024
- DEXAMETHASONE ACETATE#2148
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.125
- 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 · 855730