Structure of molecule 46847

Molecule card · MolClass #46847

24792940

24792940: 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
24792940Mitochondrial Fusion · compound_name
MolClass ID
46847
InChIKey
HOPVGZYLIFZCOP-UHFFFAOYSA-N
Canonical SMILES
CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)CC(=O)OCc2ccccc2
Standard InChI
InChI=1S/C16H15NO7S2/c1-26(22,23)13-7-8-15(14(9-13)17(19)20)25(21)11-16(18)24-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
Stored Murcko scaffold
O([CH]CSc1ccccc1)Cc2ccccc2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
148.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.426 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.296
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 · 24792940