Molecule card · MolClass #43685

24831423

24831423: 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: 24831423Mitochondrial Fusion · compound_name
MolClass ID: 43685
InChIKey: KZDSEVVPDLAPGU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cc(CC)sc2(NC(=O)COC(=O)c1cc[n+]([O-])cc1)
Standard InChI: InChI=1S/C17H18N2O6S/c1-3-12-9-13(17(22)24-4-2)15(26-12)18-14(20)10-25-16(21)11-5-7-19(23)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,18,20)
Stored Murcko scaffold: O([CH]c1cc[nH+]cc1)C[CH]Nc2sccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.248; 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 · 24831423