Structure of molecule 131

Molecule card · MolClass #131

LOPAC 00717

LOPAC 00717: 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
Betaine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11545P.falciparum Sensitivity · compound_name
103312672Liver Toxcicity · compound_name
MolClass ID
131
InChIKey
KWIUHFFTVRNATP-UHFFFAOYSA-O
Canonical SMILES
C[N+](C)(C)CC(=O)O
Standard InChI
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/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
2
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
37.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
118.154 g/mol
CDK 2.12 · 2026-08-19
XLogP
-2.912
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 · 138

  • Ames Categorization

    Dataset #6 · 590-46-5

  • P.falciparum Sensitivity

    Dataset #8 · 11545

  • Liver Toxcicity

    Dataset #17 · 103312672