Molecule card · MolClass #35789

17514063

17514063: 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: 17514063Mitochondrial Fusion · compound_name
MolClass ID: 35789
InChIKey: ARGJSOCEDKSSFF-UHFFFAOYSA-O
Canonical SMILES: CN4C(=O)C=C(NC(=O)C[n+]3cc(c1ccc(cc1)Cl)n2CCCc23)N(C)C4(=O)
Standard InChI: InChI=1S/C20H20ClN5O3/c1-23-16(10-19(28)24(2)20(23)29)22-17(27)12-25-11-15(26-9-3-4-18(25)26)13-5-7-14(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3/p+1
Stored Murcko scaffold: n1cnc(cc1)N[CH]C[n+]2cc(-c3ccccc3)n4c2CCC4

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.

17513837#35726
17513897#35776
17514065#35790

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 78.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.866 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.284; 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 · 17514063