Structure of molecule 258

Molecule card · MolClass #258

LOPAC 00173

LOPAC 00173: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Bethanechol chlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Bethanechol chlorideFlucanozole Synergizer · compound_name
11548P.falciparum Sensitivity · compound_name
56422417Antifungal Pump Inhibitors · compound_name
855684Mitochondrial Fusion · compound_name
MolClass ID
258
InChIKey
NZUPCNDJBJXXRF-UHFFFAOYSA-O
Canonical SMILES
CC(C[N+](C)(C)C)OC(N)=O
Standard InChI
InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
52.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
161.222 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.515
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 · 270

  • Flucanozole Synergizer

    Dataset #3 · Bethanechol chloride

  • P.falciparum Sensitivity

    Dataset #8 · 11548

  • Antifungal Pump Inhibitors

    Dataset #18 · 56422417

  • Mitochondrial Fusion

    Dataset #19 · 855684