Molecule card · MolClass #40838

24796055

24796055: 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: 24796055Mitochondrial Fusion · compound_name
MolClass ID: 40838
InChIKey: JETPFNKGCDZFFJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CS(=O)(=O)c2cccc1cccnc12
Standard InChI: InChI=1S/C12H11NO4S/c1-17-11(14)8-18(15,16)10-6-2-4-9-5-3-7-13-12(9)10/h2-7H,8H2,1H3
Stored Murcko scaffold: n1cccc2ccccc12

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.

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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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.084; 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 · 24796055