Molecule card · MolClass #45790
17412183
17412183: 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
- 17412183Mitochondrial Fusion · compound_name
- MolClass ID
- 45790
- InChIKey
- GGFPFBNRESJPTF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1N=C(CC1(O)C(F)(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C13H13F3N2O3/c1-2-21-11(19)18-12(20,13(14,15)16)8-10(17-18)9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3
- Stored Murcko scaffold
- N=1[N]CCC1c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.879
- 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 · 17412183