Molecule card · MolClass #48186

17409647

17409647: 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: 17409647Mitochondrial Fusion · compound_name
MolClass ID: 48186
InChIKey: OXFUKJJHBDTOOT-UHFFFAOYSA-N
Canonical SMILES: CN(NC(=O)NN)c1ncc(cc1Cl)C(F)(F)F
Standard InChI: InChI=1S/C8H9ClF3N5O/c1-17(16-7(18)15-13)6-5(9)2-4(3-14-6)8(10,11)12/h2-3H,13H2,1H3,(H2,15,16,18)
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: 6; 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: 83.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.722; 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 · 17409647