Molecule card · MolClass #49925

22412645

22412645: 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: 22412645Mitochondrial Fusion · compound_name
MolClass ID: 49925
InChIKey: WFIGXOUDPQRRAD-UHFFFAOYSA-N
Canonical SMILES: CCOc3cc(CNc1ccc(cc1)N2CCCCC2)cc(c3(OCC(=O)NC(C)(C)C))Br
Standard InChI: InChI=1S/C26H36BrN3O3/c1-5-32-23-16-19(15-22(27)25(23)33-18-24(31)29-26(2,3)4)17-28-20-9-11-21(12-10-20)30-13-7-6-8-14-30/h9-12,15-16,28H,5-8,13-14,17-18H2,1-4H3,(H,29,31)
Stored Murcko scaffold: c1ccc(cc1)CNc2ccc(cc2)N3CCCCC3

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.

892164#10627
834331#10661

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.826; 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 · 22412645