Structure of molecule 50796

Molecule card · MolClass #50796

17432556

17432556: 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
17432556Mitochondrial Fusion · compound_name
MolClass ID
50796
InChIKey
ZEDKNEZVAMPCQK-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C)c(c1)C(NC(=O)COc2ccc(cc2[N+](=O)[O-])Cl)c3ccccc3
Standard InChI
InChI=1S/C23H21ClN2O4/c1-15-8-9-16(2)19(12-15)23(17-6-4-3-5-7-17)25-22(27)14-30-21-11-10-18(24)13-20(21)26(28)29/h3-13,23H,14H2,1-2H3,(H,25,27)
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
424.878 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.782
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 · 17432556