Molecule card · MolClass #40216

24783972

24783972: 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: 24783972Mitochondrial Fusion · compound_name
MolClass ID: 40216
InChIKey: DRKYZUYOXWHCLU-UHFFFAOYSA-N
Canonical SMILES: CCOc3ccccc3(CN2CCN(Cc1cc(C(C)=O)sc1)CC2(CCO))
Standard InChI: InChI=1S/C22H30N2O3S/c1-3-27-21-7-5-4-6-19(21)14-24-10-9-23(15-20(24)8-11-25)13-18-12-22(17(2)26)28-16-18/h4-7,12,16,20,25H,3,8-11,13-15H2,1-2H3
Stored Murcko scaffold: s1ccc(c1)CN2CCN(Cc3ccccc3)CC2

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.

24782317#38385
24799547#40714
24799718#41672
24800749#43608
24800613#45056
24800121#45066

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.044; 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 · 24783972