Molecule card · MolClass #42213

17386936

17386936: 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: 17386936Mitochondrial Fusion · compound_name
MolClass ID: 42213
InChIKey: FUEXAJQWFBICEH-UHFFFAOYSA-N
Canonical SMILES: Cc4nn(Cc1cccc(c1)C(=O)Nc3ccn(Cc2c(F)c(F)cc(F)c2(F))n3)c(C)c4[N+](=O)[O-]
Standard InChI: InChI=1S/C23H18F4N6O3/c1-12-22(33(35)36)13(2)32(29-12)10-14-4-3-5-15(8-14)23(34)28-19-6-7-31(30-19)11-16-20(26)17(24)9-18(25)21(16)27/h3-9H,10-11H2,1-2H3,(H,28,30,34)
Stored Murcko scaffold: n1cccn1Cc2cccc([CH]Nc3nn(cc3)Cc4ccccc4)c2

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.

17386478#40739
22412631#46454
17387440#47534

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.166; 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 · 17386936