Molecule card · MolClass #44601
17412079
17412079: 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
- 17412079Mitochondrial Fusion · compound_name
- MolClass ID
- 44601
- InChIKey
- XFKHVPWQAXWFGS-UHFFFAOYSA-N
- Canonical SMILES
- NC(Nc1ccccc1C(F)(F)F)=Nc2nc(O)c3CCCc3(n2)
- Standard InChI
- InChI=1S/C15H14F3N5O/c16-15(17,18)9-5-1-2-6-11(9)20-13(19)23-14-21-10-7-3-4-8(10)12(24)22-14/h1-2,5-6H,3-4,7H2,(H4,19,20,21,22,23,24)
- Stored Murcko scaffold
- N(=CNc1ccccc1)c2ncc3c(n2)CCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.666
- 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 · 17412079