Molecule card · MolClass #51188

17402696

17402696: 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: 17402696Mitochondrial Fusion · compound_name
MolClass ID: 51188
InChIKey: JMKXAXUZIWRZPA-UHFFFAOYSA-N
Canonical SMILES: O=C2C=C(C(=NN2(Cc1cccc(c1)Cl))c3ccccc3)N4CCCCC4
Standard InChI: InChI=1S/C22H22ClN3O/c23-19-11-7-8-17(14-19)16-26-21(27)15-20(25-12-5-2-6-13-25)22(24-26)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13,16H2
Stored Murcko scaffold: N1=C(c2ccccc2)C(=C[CH]N1Cc3ccccc3)N4CCCCC4

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.

24821604#49163
24821608#49164
24821609#49165
24819825#49189
17409763#51069
17409941#51071
17409955#51091

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.883 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.906; 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 · 17402696