Molecule card · MolClass #50860

17414902

17414902: 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: 17414902Mitochondrial Fusion · compound_name
MolClass ID: 50860
InChIKey: ZQRSAAUSTVDGMH-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)NCCc3nc1ccccc1n3(CCCOc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C22H26ClN3O2/c1-16(2)22(27)24-13-12-21-25-19-6-3-4-7-20(19)26(21)14-5-15-28-18-10-8-17(23)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,24,27)
Stored Murcko scaffold: n1cn(c2ccccc12)CCCOc3ccccc3

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.

1327244#17018
7974890#51976

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.915 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.44; 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 · 17414902