Molecule card · MolClass #48479

24819850

24819850: 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: 24819850Mitochondrial Fusion · compound_name
MolClass ID: 48479
InChIKey: CDVYMIMIJVKINV-UHFFFAOYSA-N
Canonical SMILES: ONC=NC(Nc1ncc(cc1Cl)C(F)(F)F)=S
Standard InChI: InChI=1S/C8H6ClF3N4OS/c9-5-1-4(8(10,11)12)2-13-6(5)16-7(18)14-3-15-17/h1-3,17H,(H2,13,14,15,16,18)
Stored Murcko scaffold: n1ccccc1

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.788; 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 · 24819850