Structure of molecule 45775

Molecule card · MolClass #45775

858844

858844: 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
858844Mitochondrial Fusion · compound_name
MolClass ID
45775
InChIKey
WYWUNAYYDOLKLE-BPLLEURISA-N
Canonical SMILES
CC(NC(=O)c1ccccc1(F))=C2C(=O)CC3C2C3(C)(C)
Standard InChI
InChI=1S/C17H18FNO2/c1-9(14-13(20)8-11-15(14)17(11,2)3)19-16(21)10-6-4-5-7-12(10)18/h4-7,11,15H,8H2,1-3H3,(H,19,21)/b14-9-/t11-,15-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC=C2[CH]CC3CC23

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
46.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.329 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.546
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 · 858844