Structure of molecule 50795

Molecule card · MolClass #50795

17432056

17432056: 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
17432056Mitochondrial Fusion · compound_name
MolClass ID
50795
InChIKey
SJUZAHHEAOSAMG-UHFFFAOYSA-N
Canonical SMILES
O=C(COc1ccc(cc1[N+](=O)[O-])Cl)NC(c2ccccc2)c3ccccc3Br
Standard InChI
InChI=1S/C21H16BrClN2O4/c22-17-9-5-4-8-16(17)21(14-6-2-1-3-7-14)24-20(26)13-29-19-11-10-15(23)12-18(19)25(27)28/h1-12,21H,13H2,(H,24,26)
Stored Murcko scaffold
O(c1ccccc1)C[CH]NC(c2ccccc2)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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
81.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
475.72 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.706
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 · 17432056