Structure of molecule 839

Molecule card · MolClass #839

LOPAC 00386

LOPAC 00386: 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
NBQX disodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
6098006P.falciparum Sensitivity · compound_name
57264285Antifungal Pump Inhibitors · compound_name
MolClass ID
839
InChIKey
UQNAFPHGVPVTAL-UHFFFAOYSA-L
Canonical SMILES
NS(=O)(=O)c2cccc1c3nc([O-])c([O-])nc3(cc(c12)[N+](=O)[O-])
Standard InChI
InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)/p-2
Stored Murcko scaffold
n1ccnc2c1ccc3ccccc32

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
183.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.266 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.384
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 · 870

  • P.falciparum Sensitivity

    Dataset #8 · 6098006

  • Antifungal Pump Inhibitors

    Dataset #18 · 57264285