Molecule card · MolClass #49987
22409801
22409801: 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
- 22409801Mitochondrial Fusion · compound_name
- MolClass ID
- 49987
- InChIKey
- DNNOJTRLPRSEFP-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2C(=O)NC(Oc2(c1))(c3ccc(C)cc3)C(F)(F)F
- Standard InChI
- InChI=1S/C18H16F3NO3/c1-3-24-13-8-9-14-15(10-13)25-17(18(19,20)21,22-16(14)23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC1c3ccccc3
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.
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
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.969
- 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 · 22409801