Molecule card · MolClass #45950

863755

863755: 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: 863755Mitochondrial Fusion · compound_name
MolClass ID: 45950
InChIKey: JNYOMKSHUGWGRK-UHFFFAOYSA-N
Canonical SMILES: CCCCC(=O)Nc1c(O)nc2ccccc2(c1(O))
Standard InChI: InChI=1S/C14H16N2O3/c1-2-3-8-11(17)16-12-13(18)9-6-4-5-7-10(9)15-14(12)19/h4-7H,2-3,8H2,1H3,(H,16,17)(H2,15,18,19)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.544; 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 · 863755