Molecule card · MolClass #39457

17409608

17409608: 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: 17409608Mitochondrial Fusion · compound_name
MolClass ID: 39457
InChIKey: UPPRNEICQQKLGC-UHFFFAOYSA-N
Canonical SMILES: CN3OC(COC(=O)c1ccccc1)CC3(c2ccccc2)
Standard InChI: InChI=1S/C18H19NO3/c1-19-17(14-8-4-2-5-9-14)12-16(22-19)13-21-18(20)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)CC2ONC(c3ccccc3)C2

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.

17402897#38481
17409745#40448
17410299#41494

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.516; 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 · 17409608