Molecule card · MolClass #43018

17403181

17403181: 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: 17403181Mitochondrial Fusion · compound_name
MolClass ID: 43018
InChIKey: LNCXUZHUVRPLPZ-UHFFFAOYSA-O
Canonical SMILES: CCOC(=O)c1ccc3c(c1)[n+](CC)c(C=CNc2ccccc2)n3(CC)
Standard InChI: InChI=1S/C22H25N3O2/c1-4-24-19-13-12-17(22(26)27-6-3)16-20(19)25(5-2)21(24)14-15-23-18-10-8-7-9-11-18/h7-16H,4-6H2,1-3H3/p+1
Stored Murcko scaffold: c1ccc(cc1)NC=Cc2[nH]c3ccccc3[nH+]2

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.

17508514#33789
17409225#40364
17508112#41799
22407781#41872
17508156#43334

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.593; 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 · 17403181