Structure of molecule 46104

Molecule card · MolClass #46104

24823919

24823919: 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
24823919Mitochondrial Fusion · compound_name
MolClass ID
46104
InChIKey
DGOXHAYPFVGAIM-UHFFFAOYSA-N
Canonical SMILES
Cc3c4C=NN(CC(=O)Nc1c(F)c(F)cc(F)c1(F))C(=O)c4(c(C)n3(Cc2ccc(F)cc2))
Standard InChI
InChI=1S/C23H17F5N4O2/c1-11-15-8-29-32(10-18(33)30-22-20(27)16(25)7-17(26)21(22)28)23(34)19(15)12(2)31(11)9-13-3-5-14(24)6-4-13/h3-8H,9-10H2,1-2H3,(H,30,33)
Stored Murcko scaffold
N1=Cc2cn(cc2[CH]N1C[CH]Nc3ccccc3)Cc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
66.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
476.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.094
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 · 24823919