Molecule card · MolClass #41872

22407781

22407781: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22407781Mitochondrial Fusion · compound_name
MolClass ID: 41872
InChIKey: LIEUZOWXOTXTMY-UHFFFAOYSA-O
Canonical SMILES: CCn3c1cc(ccc1[n+](CC)c3(C=CNc2ccccc2))C(=O)OCC(F)(F)F
Standard InChI: InChI=1S/C22H22F3N3O2/c1-3-27-18-11-10-16(21(29)30-15-22(23,24)25)14-19(18)28(4-2)20(27)12-13-26-17-8-6-5-7-9-17/h5-14H,3-4,15H2,1-2H3/p+1
Stored Murcko scaffold: c1ccc(cc1)NC=Cc2[nH]c3ccccc3[nH+]2

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.

17508514#33789
17409225#40364
17508112#41799
17403181#43018
17508156#43334

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.595; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22407781