Molecule card · MolClass #49881

22415045

22415045: 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: 22415045Mitochondrial Fusion · compound_name
MolClass ID: 49881
InChIKey: CKBGUYMYIDOOJO-YDZHTSKRSA-N
Canonical SMILES: Oc3cccc(C=NNC(=O)c1ccc(cc1)COc2ccccc2Br)c3
Standard InChI: InChI=1S/C21H17BrN2O3/c22-19-6-1-2-7-20(19)27-14-15-8-10-17(11-9-15)21(26)24-23-13-16-4-3-5-18(25)12-16/h1-13,25H,14H2,(H,24,26)/b23-13+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccc(cc2)COc3ccccc3

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.

8003-2415#24443
22406209#50079

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.011; 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 · 22415045