Molecule card · MolClass #47152

24820933

24820933: 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: 24820933Mitochondrial Fusion · compound_name
MolClass ID: 47152
InChIKey: KWNHIKDHJVYJIT-UHFFFAOYSA-N
Canonical SMILES: O=C(Cn1nnc(n1)c2cccs2)Nc3ccccc3C(F)(F)F
Standard InChI: InChI=1S/C14H10F3N5OS/c15-14(16,17)9-4-1-2-5-10(9)18-12(23)8-22-20-13(19-21-22)11-6-3-7-24-11/h1-7H,8H2,(H,18,23)
Stored Murcko scaffold: n1nn(nc1-c2sccc2)C[CH]Nc3ccccc3

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.

650135#11055
843805#47433

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.003; 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 · 24820933