Molecule card · MolClass #43207
24780833
24780833: 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
- 24780833Mitochondrial Fusion · compound_name
- MolClass ID
- 43207
- InChIKey
- FKFXNJGFTKECIX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCC(CC1)n3nnc2cc(ccc23)C(F)(F)F)NNC(=O)c4ccco4
- Standard InChI
- InChI=1S/C19H19F3N6O3/c20-19(21,22)12-3-4-15-14(10-12)23-26-28(15)13-5-7-27(8-6-13)11-17(29)24-25-18(30)16-2-1-9-31-16/h1-4,9-10,13H,5-8,11H2,(H,24,29)(H,25,30)
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CCN(C[CH]NN[CH]c4occc4)CC3
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
- 7
- 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
- 105.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.792
- 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 · 24780833