Structure of molecule 43177

Molecule card · MolClass #43177

24789564

24789564: 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
24789564Mitochondrial Fusion · compound_name
MolClass ID
43177
InChIKey
IRXQMFHKFIGUGJ-UHFFFAOYSA-N
Canonical SMILES
Cc3c(CCOC(=O)c1cccc(c1)[N+](=O)[O-])sc[n+]3(CC(=O)c2ccccc2)
Standard InChI
InChI=1S/C21H19N2O5S/c1-15-20(29-14-22(15)13-19(24)16-6-3-2-4-7-16)10-11-28-21(25)17-8-5-9-18(12-17)23(26)27/h2-9,12,14H,10-11,13H2,1H3/q+1
Stored Murcko scaffold
O([CH]c1ccccc1)CCc2sc[n+](c2)C[CH]c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
118.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.453 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.446
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 · 24789564