Molecule card · MolClass #45348

859654

859654: 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: 859654Mitochondrial Fusion · compound_name
MolClass ID: 45348
InChIKey: WEJGELKFGRHMBP-UHFFFAOYSA-N
Canonical SMILES: CCCCCCOC(=O)CCN1NC(=O)c2ccccc2(C1(=O))
Standard InChI: InChI=1S/C17H22N2O4/c1-2-3-4-7-12-23-15(20)10-11-19-17(22)14-9-6-5-8-13(14)16(21)18-19/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,18,21)
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]N1

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.

26730380#29466
7973347#41111
844838#42515
850039#42535
24840725#42797

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.672; 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 · 859654