Molecule card · MolClass #45712

24821279

24821279: 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: 24821279Mitochondrial Fusion · compound_name
MolClass ID: 45712
InChIKey: LJYMRPPUCOLEJT-UHFFFAOYSA-N
Canonical SMILES: Cn2nc(c(C(=O)Nc1ccc(F)cc1)c2Cl)C(F)(F)F
Standard InChI: InChI=1S/C12H8ClF4N3O/c1-20-10(13)8(9(19-20)12(15,16)17)11(21)18-7-4-2-6(14)3-5-7/h2-5H,1H3,(H,18,21)
Stored Murcko scaffold: n1cc(c[nH]1)[CH]Nc2ccccc2

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.

2070423#17243
22413345#34847
22412287#44591
17402225#45642
17402336#47632

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.159; 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 · 24821279