Molecule card · MolClass #49763
24783774
24783774: 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
- 24783774Mitochondrial Fusion · compound_name
- MolClass ID
- 49763
- InChIKey
- YTWUUSMGLJMVSF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1cc(ccc1(O))OC(=O)c2ccccc2(F)
- Standard InChI
- InChI=1S/C17H17FO3/c1-17(2,3)13-10-11(8-9-15(13)19)21-16(20)12-6-4-5-7-14(12)18/h4-10,19H,1-3H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)c2ccccc2
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.
- acetylsalicylic_acid#1240
- Acetylsalicylsalicylic acid#1562
- EUGENYL BENZOATE#2178
- FENAMISAL#2222
- ACETAMINOSALOL#2224
- DIFFRACTIC ACID#2335
- 5003-48-5#2736
- 118-55-8#3240
- 1379435#11252
- 1913313#11320
- 1489837#11322
- 1008886#11324
- 745#19255
- 3358#21763
- 4204#22557
- 4822#23150
- 858691#47761
- BTB 05419#80325
- BTB 05661#80327
- [O-][N+](=O)c1cc(ccc1OC(=O)c1c(F)cccc1F)C(F)(F)F#154245
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.885
- 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 · 24783774