Molecule card · MolClass #38929

14737691

14737691: 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: 14737691Mitochondrial Fusion · compound_name
MolClass ID: 38929
InChIKey: ZUEQFYOKRIGBPA-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C2C3(C#N)(C(N)=NC(OC)(OC)C23(C#N))
Standard InChI: InChI=1S/C16H16N4O3/c1-21-11-6-4-5-10(7-11)12-14(8-17)13(19)20-16(22-2,23-3)15(12,14)9-18/h4-7,12H,1-3H3,(H2,19,20)
Stored Murcko scaffold: N1=CC2C(c3ccccc3)C2C1

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.

3244756#9984
3239989#10043
14737692#30378
4240645#38568
4251732#39378

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.677; 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 · 14737691