Molecule card · MolClass #49165

24821609

24821609: 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: 24821609Mitochondrial Fusion · compound_name
MolClass ID: 49165
InChIKey: UAYRJCSIJIOXRJ-UHFFFAOYSA-N
Canonical SMILES: O=C2C=C(C(=NN2(Cc1ccccc1))c3ccccc3)N4CCCCC4
Standard InChI: InChI=1S/C22H23N3O/c26-21-16-20(24-14-8-3-9-15-24)22(19-12-6-2-7-13-19)23-25(21)17-18-10-4-1-5-11-18/h1-2,4-7,10-13,16H,3,8-9,14-15,17H2
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
24819825#49189
17409763#51069
17409941#51071
17409955#51091
17402696#51188

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: 345.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.284; 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 · 24821609