Molecule card · MolClass #50227

22402940

22402940: 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: 22402940Mitochondrial Fusion · compound_name
MolClass ID: 50227
InChIKey: DZXPYQNMXFENMU-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(NC(=O)c2cc(nn2(c1ccccc1))c3ccccc3)c(c4)Br
Standard InChI: InChI=1S/C23H18BrN3O/c1-16-12-13-20(19(24)14-16)25-23(28)22-15-21(17-8-4-2-5-9-17)26-27(22)18-10-6-3-7-11-18/h2-15H,1H3,(H,25,28)
Stored Murcko scaffold: n1c(cc([CH]Nc2ccccc2)n1-c3ccccc3)-c4ccccc4

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.

22410228#49963
22410105#49993

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.24; 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 · 22402940