Structure of molecule 47197

Molecule card · MolClass #47197

24820443

24820443: 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
24820443Mitochondrial Fusion · compound_name
MolClass ID
47197
InChIKey
YMGNHXSDRBUIQI-UHFFFAOYSA-N
Canonical SMILES
Nc1ccc(cc1)OCC(O)C[n+]2ccc(cc2)CCS(=O)(=O)[O-]
Standard InChI
InChI=1S/C16H20N2O5S/c17-14-1-3-16(4-2-14)23-12-15(19)11-18-8-5-13(6-9-18)7-10-24(20,21)22/h1-6,8-9,15,19H,7,10-12,17H2
Stored Murcko scaffold
O(c1ccccc1)CCC[n+]2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
124.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.407 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.423
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 · 24820443