Molecule card · MolClass #43886

22414528

22414528: 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: 22414528Mitochondrial Fusion · compound_name
MolClass ID: 43886
InChIKey: RCJDUXLRIPBMPW-UHFFFAOYSA-N
Canonical SMILES: O=C(NC16(C3C2C5C6(C1C(C23)(C45(OCCO4))Br)))NC7%12(C9C8C%11C%12(C7C(C89)(C%10%11(OCCO%10))Br))
Standard InChI: InChI=1S/C23H22Br2N2O5/c24-20-9-5-7(9)18(13(15(18)20)11(5)22(20)29-1-2-30-22)26-17(28)27-19-8-6-10(8)21(25)16(19)14(19)12(6)23(21)31-3-4-32-23/h5-16H,1-4H2,(H2,26,27,28)
Stored Murcko scaffold: O1CCOC12C3C4C5C4C6(N[CH]NC78C9C%10C9C%11C8C7C%10C%12%11OCCO%12)C3C6C52

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.15; 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 · 22414528