Molecule card · MolClass #49349

24810758

24810758: 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: 24810758Mitochondrial Fusion · compound_name
MolClass ID: 49349
InChIKey: KGEMKXDOJHIBSV-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)Oc1c(c(C)nn1C(C)(C)C)S(=O)(=O)c2ccc(C)cc2
Standard InChI: InChI=1S/C20H28N2O4S/c1-13(2)12-17(23)26-19-18(15(4)21-22(19)20(5,6)7)27(24,25)16-10-8-14(3)9-11-16/h8-11,13H,12H2,1-7H3
Stored Murcko scaffold: n1cc(Sc2ccccc2)c[nH]1

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.

3120706#17685
49671931#33473
4243356#52190

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.051; 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 · 24810758