Structure of molecule 42

Molecule card · MolClass #42

LOPAC 00171

LOPAC 00171: 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
Acetyl-beta-methylcholine chlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Methacholine chlorideFlucanozole Synergizer · compound_name
6114P.falciparum Sensitivity · compound_name
MolClass ID
42
InChIKey
NZWOPGCLSHLLPA-UHFFFAOYSA-N
Canonical SMILES
CC(=O)OC(C)C[N+](C)(C)C
Standard InChI
InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
Stored Murcko scaffold
Not recorded

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
26.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
160.234 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.363
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 · 43

  • Flucanozole Synergizer

    Dataset #3 · Methacholine chloride

  • P.falciparum Sensitivity

    Dataset #8 · 6114