Structure of molecule 43205

Molecule card · MolClass #43205

22410905

22410905: 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
22410905Mitochondrial Fusion · compound_name
MolClass ID
43205
InChIKey
KYRKWIBHKORESP-UHFFFAOYSA-N
Canonical SMILES
CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCc3cc(cc2COCOc23)[N+](=O)[O-]
Standard InChI
InChI=1S/C20H22N2O8S/c1-13(2)18(21-31(26,27)17-6-4-3-5-7-17)20(23)29-11-15-9-16(22(24)25)8-14-10-28-12-30-19(14)15/h3-9,13,18,21H,10-12H2,1-2H3
Stored Murcko scaffold
O([CH]CNSc1ccccc1)Cc2cccc3c2OCOC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
142.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
450.464 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.907
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 · 22410905