Molecule card · MolClass #40957
22414066
22414066: 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
- 22414066Mitochondrial Fusion · compound_name
- MolClass ID
- 40957
- InChIKey
- SEAXSJMHQPCMPS-ONEGZZNKSA-N
- Canonical SMILES
- CCn3cc(C=CC(=O)Nc2ccn(Cc1c(F)c(F)c(F)c(F)c1(F))n2)cn3
- Standard InChI
- InChI=1S/C18H14F5N5O/c1-2-27-8-10(7-24-27)3-4-13(29)25-12-5-6-28(26-12)9-11-14(19)16(21)18(23)17(22)15(11)20/h3-8H,2,9H2,1H3,(H,25,26,29)/b4-3+
- Stored Murcko scaffold
- n1cc(C=C[CH]Nc2nn(cc2)Cc3ccccc3)c[nH]1
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.
- 22414193#33973
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.596
- 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 · 22414066