Structure of molecule 50716

Molecule card · MolClass #50716

17503958

17503958: 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
17503958Mitochondrial Fusion · compound_name
MolClass ID
50716
InChIKey
LFPIXOGEWFJVKC-PKAZHMFMSA-N
Canonical SMILES
CC(=NNc1cc(nc(n1)c2ccccc2)c3ccccc3)c4ccc(O)cc4
Standard InChI
InChI=1S/C24H20N4O/c1-17(18-12-14-21(29)15-13-18)27-28-23-16-22(19-8-4-2-5-9-19)25-24(26-23)20-10-6-3-7-11-20/h2-16,29H,1H3,(H,25,26,28)/b27-17-
Stored Murcko scaffold
N(=Cc1ccccc1)Nc2nc(nc(c2)-c3ccccc3)-c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
70.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
380.443 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.609
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 · 17503958