Molecule card · MolClass #45297
843975
843975: 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
- 843975Mitochondrial Fusion · compound_name
- MolClass ID
- 45297
- InChIKey
- MMHXOFXJNXBBIY-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)Cn2nc(c1CCCCc12)C(F)(F)F)
- Standard InChI
- InChI=1S/C17H18F3N3O2/c1-25-14-9-5-3-7-12(14)21-15(24)10-23-13-8-4-2-6-11(13)16(22-23)17(18,19)20/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,21,24)
- Stored Murcko scaffold
- n1cc2c(n1C[CH]Nc3ccccc3)CCCC2
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.
- 842809#48189
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.2
- 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 · 843975