Molecule card · MolClass #51244

17387681

17387681: 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: 17387681Mitochondrial Fusion · compound_name
MolClass ID: 51244
InChIKey: GHYOMXJROFJFJQ-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)c3cc(C(=O)N2N=C(CC2(O)(C(F)F))C(F)F)c4ccccc4(n3)
Standard InChI: InChI=1S/C23H19F4N3O2/c1-2-13-7-9-14(10-8-13)18-11-16(15-5-3-4-6-17(15)28-18)21(31)30-23(32,22(26)27)12-19(29-30)20(24)25/h3-11,20,22,32H,2,12H2,1H3
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.

17386453#51246
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: 445.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.182; 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 · 17387681