Structure of molecule 321

Molecule card · MolClass #321

LOPAC 00429

LOPAC 00429: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Diphenyleneiodonium chlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
2733504P.falciparum Sensitivity · compound_name
MolClass ID
321
InChIKey
QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Canonical SMILES
c1ccc3c(c1)c2ccccc2[I+]3
Standard InChI
InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1
Stored Murcko scaffold
[I+]1c2ccccc2-c3ccccc13

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
279.097 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.88
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 333

  • P.falciparum Sensitivity

    Dataset #8 · 2733504

  • BetaCell Transdifferentiation

    Dataset #11 · 411