Structure of molecule 50324

Molecule card · MolClass #50324

17515452

17515452: 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
17515452Mitochondrial Fusion · compound_name
MolClass ID
50324
InChIKey
GEMAOHATSXXMSE-GHRIWEEISA-N
Canonical SMILES
CC45(CCC2C(CC=C1CC(O)CCC12(C))C5(CC(=Cc3ccccc3(F))C4(=O)))
Standard InChI
InChI=1S/C26H31FO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/b17-13+
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH]C3CCC4C5C(=CCC4C3C2)CCCC5

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
37.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.523 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.005
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17515452