Structure of molecule 47058

Molecule card · MolClass #47058

24818220

24818220: 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
24818220Mitochondrial Fusion · compound_name
MolClass ID
47058
InChIKey
GSEVBZWDBXPRMP-FBCYGCLPSA-N
Canonical SMILES
COc2ccc(OC)c(C=NN1C(N)=NC(=CC1(=O))C(F)(F)F)c2
Standard InChI
InChI=1S/C14H13F3N4O3/c1-23-9-3-4-10(24-2)8(5-9)7-19-21-12(22)6-11(14(15,16)17)20-13(21)18/h3-7H,1-2H3,(H2,18,20)/b19-7+
Stored Murcko scaffold
N=1C=C[CH]N(N=Cc2ccccc2)C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.274 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.245
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 · 24818220