Molecule card · MolClass #36424

17411536

17411536: 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: 17411536Mitochondrial Fusion · compound_name
MolClass ID: 36424
InChIKey: OIVHYHWKCXXORS-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(n3nc(c1cnn(C)c1C(F)(F)F)c(c3(n2))Cl)C(F)(F)F
Standard InChI: InChI=1S/C13H8ClF6N5/c1-5-3-7(12(15,16)17)25-11(22-5)8(14)9(23-25)6-4-21-24(2)10(6)13(18,19)20/h3-4H,1-2H3
Stored Murcko scaffold: n1cc(c[nH]1)-c2nn3cccnc3c2

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.

1907817#15180
24818891#32802

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.731; 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 · 17411536