Molecule card · MolClass #51246

17386453

17386453: 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: 17386453Mitochondrial Fusion · compound_name
MolClass ID: 51246
InChIKey: HSJCLUDQCDKMOW-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)c3cc(C(=O)N2N=C(CC2(O)(C(F)F))C(F)F)c4ccccc4(n3)
Standard InChI: InChI=1S/C24H21F4N3O2/c1-13(2)14-7-9-15(10-8-14)19-11-17(16-5-3-4-6-18(16)29-19)22(32)31-24(33,23(27)28)12-20(30-31)21(25)26/h3-11,13,21,23,33H,12H2,1-2H3
Stored Murcko scaffold: N1=CCCN1[CH]c2cc(nc3ccccc32)-c4ccccc4

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.

17387681#51244
17387682#51248

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.686; 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 · 17386453