Structure of molecule 46654

Molecule card · MolClass #46654

24822743

24822743: 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
24822743Mitochondrial Fusion · compound_name
MolClass ID
46654
InChIKey
DYZDXNYCPZCSEA-UHFFFAOYSA-N
Canonical SMILES
Cc4ccc(Nc3c(nn(c1ccc2OCCOc2(c1))[n+]3([O-]))[N+](=O)[O-])c(c4)Cl
Standard InChI
InChI=1S/C17H14ClN5O5/c1-10-2-4-13(12(18)8-10)19-16-17(23(25)26)20-21(22(16)24)11-3-5-14-15(9-11)28-7-6-27-14/h2-5,8-9,19H,6-7H2,1H3
Stored Murcko scaffold
n1cc(Nc2ccccc2)[nH+]n1-c3ccc4OCCOc4c3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
118.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.777 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.082
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 · 24822743