Molecule card · MolClass #39842

24827404

24827404: 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: 24827404Mitochondrial Fusion · compound_name
MolClass ID: 39842
InChIKey: OZCHUDLUNGZCRU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C(=O)C[n+]4c2cc(ccc2n3CCCCCc34)C(F)(F)F
Standard InChI: InChI=1S/C23H24F3N2O3/c1-30-16-8-10-21(31-2)17(13-16)20(29)14-28-19-12-15(23(24,25)26)7-9-18(19)27-11-5-3-4-6-22(27)28/h7-10,12-13H,3-6,11,14H2,1-2H3/q+1
Stored Murcko scaffold: c1ccc(cc1)[CH]C[n+]2c3ccccc3n4c2CCCCC4

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.

24825464#40346
24831357#43139

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.303; 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 · 24827404