Molecule card · MolClass #46962
17386440
17386440: 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
- 17386440Mitochondrial Fusion · compound_name
- MolClass ID
- 46962
- InChIKey
- FUFPPULQPVUEQM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1nc(cc1(C(F)F))C(F)F)NNC(Nc2ccc(F)cc2)=S
- Standard InChI
- InChI=1S/C14H12F5N5OS/c15-7-1-3-8(4-2-7)20-14(26)22-21-11(25)6-24-10(13(18)19)5-9(23-24)12(16)17/h1-5,12-13H,6H2,(H,21,25)(H2,20,22,26)
- Stored Murcko scaffold
- n1cccn1C[CH]NN[CH]Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.066
- 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 · 17386440