Molecule card · MolClass #43469

17505349

17505349: 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: 17505349Mitochondrial Fusion · compound_name
MolClass ID: 43469
InChIKey: GDAXYSQLXATYMS-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CCNC(=O)C(C(=O)c1ccccc1)N2C=C(C=CC2(=O))Cl)cc3(OC)
Standard InChI: InChI=1S/C24H23ClN2O5/c1-31-19-10-8-16(14-20(19)32-2)12-13-26-24(30)22(23(29)17-6-4-3-5-7-17)27-15-18(25)9-11-21(27)28/h3-11,14-15,22H,12-13H2,1-2H3,(H,26,30)
Stored Murcko scaffold: c1ccc(cc1)[CH]C([CH]NCCc2ccccc2)N3C=CC=C[CH]3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.014; 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 · 17505349