Molecule card · MolClass #51228
17386421
17386421: 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
- 17386421Mitochondrial Fusion · compound_name
- MolClass ID
- 51228
- InChIKey
- PJDXUMJBKKWCEJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(Nc1ccccc1Cl)(c2cc(C)c(O)c(C)c2)C(F)(F)F
- Standard InChI
- InChI=1S/C18H17ClF3NO3/c1-10-8-12(9-11(2)15(10)24)17(16(25)26-3,18(20,21)22)23-14-7-5-4-6-13(14)19/h4-9,23-24H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NCc2ccccc2
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.
- (3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
- 2045-52-5#2987
- 92-59-1#5415
- 833988#10662
- 833981#10663
- 766823#10709
- 1914316#12578
- 1914321#12579
- 1914360#12584
- 1698#20172
- 1778#20252
- ZINC20430546#23589
- 26660820#33857
- 22414337#34805
- 7974262#35365
- 24821890#49156
- 22403684#50186
- 22403589#50187
- 17505464#50689
- 17415096#50867
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.13
- 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 · 17386421