Molecule card · MolClass #38455
845204
845204: 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
- 845204Mitochondrial Fusion · compound_name
- MolClass ID
- 38455
- InChIKey
- AHCPUFSDLGPMEN-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1(F))n2cc(nn2)C(=O)NCc3ccncc3
- Standard InChI
- InChI=1S/C17H16FN5O/c1-12(14-4-2-3-5-15(14)18)23-11-16(21-22-23)17(24)20-10-13-6-8-19-9-7-13/h2-9,11-12H,10H2,1H3,(H,20,24)
- Stored Murcko scaffold
- n1ccc(cc1)CN[CH]c2nnn(c2)Cc3ccccc3
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.
- 853440#33824
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.233
- 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 · 845204