Structure of molecule 50627

Molecule card · MolClass #50627

17506935

17506935: 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
17506935Mitochondrial Fusion · compound_name
MolClass ID
50627
InChIKey
ZPUAFDXIOKZSHO-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(CCO1)C(CCN(Cc2ccccc2)C(=O)c3ccco3)c4ccc(F)cc4)
Standard InChI
InChI=1S/C28H32FNO3/c1-28(2)19-23(15-18-33-28)25(22-10-12-24(29)13-11-22)14-16-30(20-21-7-4-3-5-8-21)27(31)26-9-6-17-32-26/h3-13,17,23,25H,14-16,18-20H2,1-2H3
Stored Murcko scaffold
o1cccc1[CH]N(Cc2ccccc2)CCC(c3ccccc3)C4CCOCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
42.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.558 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.661
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 · 17506935