Molecule card · MolClass #39683

17509877

17509877: 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: 17509877Mitochondrial Fusion · compound_name
MolClass ID: 39683
InChIKey: LEPBMXMHASVGSJ-FQGQUVFJSA-N
Canonical SMILES: Cc1ccc(C)c(c1)OCCn4cccc4(C=C2C(=O)N=C3C=C(C)ON3(C2(=N)))
Standard InChI: InChI=1S/C22H22N4O3/c1-14-6-7-15(2)19(11-14)28-10-9-25-8-4-5-17(25)13-18-21(23)26-20(24-22(18)27)12-16(3)29-26/h4-8,11-13,23H,9-10H2,1-3H3/b18-13-,23-21?
Stored Murcko scaffold: N=1[CH]C(=Cc2cccn2CCOc3ccccc3)[CH]N4OC=CC14

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.

17509875#25992
24812382#39031
17509876#39657
24812383#39682

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.707; 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 · 17509877