Molecule card · MolClass #35776

17513897

17513897: 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: 17513897Mitochondrial Fusion · compound_name
MolClass ID: 35776
InChIKey: HAEPSAPKBCAPDY-UHFFFAOYSA-O
Canonical SMILES: CN4C(=O)C=C(NC(=O)C[n+]3cc(c1ccc(c(c1)Cl)Cl)n2CCCc23)N(C)C4(=O)
Standard InChI: InChI=1S/C20H19Cl2N5O3/c1-24-16(9-19(29)25(2)20(24)30)23-17(28)11-26-10-15(27-7-3-4-18(26)27)12-5-6-13(21)14(22)8-12/h5-6,8-10H,3-4,7,11H2,1-2H3/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
17514063#35789
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: 449.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.906; 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 · 17513897