Molecule card · MolClass #48988

14745824

14745824: 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: 14745824Mitochondrial Fusion · compound_name
MolClass ID: 48988
InChIKey: XQUOHLQOCNDGJH-UHFFFAOYSA-N
Canonical SMILES: CN(C(Nc1ccccc1(F))=S)C2(CCCCC2(=O))c3ccccc3Cl
Standard InChI: InChI=1S/C20H20ClFN2OS/c1-24(19(26)23-17-11-5-4-10-16(17)22)20(13-7-6-12-18(20)25)14-8-2-3-9-15(14)21/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,26)
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)C2([CH]CCCC2)c3ccccc3

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.

14745974#48962
14745840#48997

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.044; 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 · 14745824