Molecule card · MolClass #46910

24800277

24800277: 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: 24800277Mitochondrial Fusion · compound_name
MolClass ID: 46910
InChIKey: HUGUDLIYXQPZHJ-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)(Cc2ccc(cc2)OC)C(=O)OCC
Standard InChI: InChI=1S/C19H29NO5S/c1-4-14-26(22,23)20-12-10-19(11-13-20,18(21)25-5-2)15-16-6-8-17(24-3)9-7-16/h6-9H,4-5,10-15H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)CC2CCNCC2

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.

1594222#11321
47200943#32985
14726287#36997
24786231#44989
24799775#48796

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.594; 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 · 24800277