Structure of molecule 957

Molecule card · MolClass #957

LOPAC 00224

LOPAC 00224: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Pyridostigmine bromideCompound induced Neuronal Stem Cell Differentiation · compound_name
PyridostigminebromideBlood Brain Barrier · compound_name
7550P.falciparum Sensitivity · compound_name
MolClass ID
957
InChIKey
RVOLLAQWKVFTGE-UHFFFAOYSA-N
Canonical SMILES
CN(C)C(=O)Oc1ccc[n+](C)c1
Standard InChI
InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
Stored Murcko scaffold
c1cc[nH+]cc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
33.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
181.212 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.978
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 993

  • Ames Categorization

    Dataset #6 · 101-26-8

  • Blood Brain Barrier

    Dataset #7 · Pyridostigminebromide

  • P.falciparum Sensitivity

    Dataset #8 · 7550