Molecule card · MolClass #41040
17411716
17411716: 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
- 17411716Mitochondrial Fusion · compound_name
- MolClass ID
- 41040
- InChIKey
- AHGDOINZUDZQTR-VLAVLTJUSA-N
- Canonical SMILES
- N#CC(=NNc1ccccc1(F))C(=N)N2CCOCC2
- Standard InChI
- InChI=1S/C13H14FN5O/c14-10-3-1-2-4-11(10)17-18-12(9-15)13(16)19-5-7-20-8-6-19/h1-4,16-17H,5-8H2/b16-13?,18-12-
- Stored Murcko scaffold
- N(=C[CH]N1CCOCC1)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.
- 24811345#30806
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.559
- 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 · 17411716