Structure of molecule 52221

Molecule card · MolClass #52221

4240702

4240702: 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
4240702Mitochondrial Fusion · compound_name
MolClass ID
52221
InChIKey
ORMXZERYCGCFMJ-UHFFFAOYSA-N
Canonical SMILES
COCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c2ccco2
Standard InChI
InChI=1S/C17H22N2O5S/c1-13-5-7-14(8-6-13)25(21,22)19-15(16-4-3-10-24-16)12-17(20)18-9-11-23-2/h3-8,10,15,19H,9,11-12H2,1-2H3,(H,18,20)
Stored Murcko scaffold
o1cccc1CNSc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
106.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.958
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 · 4240702