Molecule card · MolClass #50818
17432447
17432447: 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
- 17432447Mitochondrial Fusion · compound_name
- MolClass ID
- 50818
- InChIKey
- ZKKQTYWJEMFAKG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)OP(C)(=O)Nc2ccc(cc2)SC(F)(F)F
- Standard InChI
- InChI=1S/C18H21F3NO2PS/c1-17(2,3)13-5-9-15(10-6-13)24-25(4,23)22-14-7-11-16(12-8-14)26-18(19,20)21/h5-12H,1-4H3,(H,22,23)
- Stored Murcko scaffold
- O(PNc1ccccc1)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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.912
- 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 · 17432447