Molecule card · MolClass #46320

24828515

24828515: 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: 24828515Mitochondrial Fusion · compound_name
MolClass ID: 46320
InChIKey: DCQGGUGPHJXAOY-UHFFFAOYSA-N
Canonical SMILES: Cc3c(CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])sc[n+]3(CC(=O)c2ccccc2)
Standard InChI: InChI=1S/C21H18N3O7S/c1-14-20(32-13-22(14)12-19(25)15-5-3-2-4-6-15)7-8-31-21(26)16-9-17(23(27)28)11-18(10-16)24(29)30/h2-6,9-11,13H,7-8,12H2,1H3/q+1
Stored Murcko scaffold: O([CH]c1ccccc1)CCc2sc[n+](c2)C[CH]c3ccccc3

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.

24790150#40980
24789564#43177

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.338; 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 · 24828515