Molecule card · MolClass #40603

14726593

14726593: 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: 14726593Mitochondrial Fusion · compound_name
MolClass ID: 40603
InChIKey: LCOUBIHGTOPVKV-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCC1OC(C(OC(C)=O)C(OC(C)=O)C1(OC(C)=O))n3ccc2ccccc23
Standard InChI: InChI=1S/C22H25NO9/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(32-18)23-10-9-16-7-5-6-8-17(16)23/h5-10,18-22H,11H2,1-4H3
Stored Murcko scaffold: O1CCCCC1n2ccc3ccccc32

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.

17510382#28543
14719201#30672
24805174#35688

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.525; 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 · 14726593