Structure of molecule 50244

Molecule card · MolClass #50244

22402007

22402007: 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
22402007Mitochondrial Fusion · compound_name
MolClass ID
50244
InChIKey
XDJWAOUGFANZTF-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C(OC(=O)c3ccccc3[N+](=O)[O-])(C(F)(F)F)C(F)(F)F
Standard InChI
InChI=1S/C23H16F6N2O6S/c1-14-6-12-17(13-7-14)38(35,36)30-16-10-8-15(9-11-16)21(22(24,25)26,23(27,28)29)37-20(32)18-4-2-3-5-19(18)31(33)34/h2-13,30H,1H3
Stored Murcko scaffold
O([CH]c1ccccc1)Cc2ccc(cc2)NSc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
123.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
562.44 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.33
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 22402007