Molecule card · MolClass #42024

22403563

22403563: 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: 22403563Mitochondrial Fusion · compound_name
MolClass ID: 42024
InChIKey: JNZUWRKGDZJFDF-UHFFFAOYSA-N
Canonical SMILES: N#CCCn2nc(cc2(Nc1ccccc1(NC(=O)C(F)(F)F)))c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H15F3N6O3/c21-20(22,23)19(30)26-16-5-2-1-4-15(16)25-18-12-17(27-28(18)11-3-10-24)13-6-8-14(9-7-13)29(31)32/h1-2,4-9,12,25H,3,11H2,(H,26,30)
Stored Murcko scaffold: n1[nH]c(cc1-c2ccccc2)Nc3ccccc3

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.

17516439#39684
22408021#41211

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.655; 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 · 22403563