Structure of molecule 47831

Molecule card · MolClass #47831

24823916

24823916: 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
24823916Mitochondrial Fusion · compound_name
MolClass ID
47831
InChIKey
DWNVBBROXPNEEY-UHFFFAOYSA-N
Canonical SMILES
O=C(CSc1ccsc1[N+](=O)[O-])Nc2cccc(F)c2
Standard InChI
InChI=1S/C12H9FN2O3S2/c13-8-2-1-3-9(6-8)14-11(16)7-20-10-4-5-19-12(10)15(17)18/h1-6H,7H2,(H,14,16)
Stored Murcko scaffold
s1ccc(SC[CH]Nc2ccccc2)c1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
125.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.342 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.677
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 · 24823916