Molecule card · MolClass #49976

22410167

22410167: 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: 22410167Mitochondrial Fusion · compound_name
MolClass ID: 49976
InChIKey: MOICTNVFTWFQIG-HMMYKYKNSA-N
Canonical SMILES: CCOC(=O)C(=Cc1ccc(cc1)N2CCC(=N2)c3ccccc3)C(C)=O
Standard InChI: InChI=1S/C22H22N2O3/c1-3-27-22(26)20(16(2)25)15-17-9-11-19(12-10-17)24-14-13-21(23-24)18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3/b20-15+
Stored Murcko scaffold: N1=C(c2ccccc2)CCN1c3ccccc3

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.

1912899#12429
1912775#12493
1917520#13020
1917614#13038
1917721#13068
1917754#13071
1917853#13084
1917927#13094

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.782; 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 · 22410167