Molecule card · MolClass #50494

17511635

17511635: 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: 17511635Mitochondrial Fusion · compound_name
MolClass ID: 50494
InChIKey: XYXZNHYGHNEXJN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN3C(Nc1ccc(cc1C3(c2ccccc2))Br)c4ccc(O)cc4
Standard InChI: InChI=1S/C24H23BrN2O3/c1-2-30-22(29)15-27-23(16-6-4-3-5-7-16)20-14-18(25)10-13-21(20)26-24(27)17-8-11-19(28)12-9-17/h3-14,23-24,26,28H,2,15H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccccc3C(N2)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.

3332-1138#24666
17508798#32144

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.252; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17511635