Molecule card · MolClass #50812
17432069
17432069: 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
- 17432069Mitochondrial Fusion · compound_name
- MolClass ID
- 50812
- InChIKey
- CGFSMNRSALVFLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)C(F)(F)F)c3cccnc3(NCCc2ccccc2)
- Standard InChI
- InChI=1S/C21H18F3N3O/c22-21(23,24)16-8-4-9-17(14-16)27-20(28)18-10-5-12-25-19(18)26-13-11-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,25,26)(H,27,28)
- Stored Murcko scaffold
- n1cccc([CH]Nc2ccccc2)c1NCCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.337
- 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 · 17432069