Structure of molecule 532

Molecule card · MolClass #532

LOPAC 00199

LOPAC 00199: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Ipratropium bromideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957562P.falciparum Sensitivity · compound_name
MolClass ID
532
InChIKey
JQWQIOQHLSYJGI-UHFFFAOYSA-N
Canonical SMILES
CC(C)[N+]3(C)(C1CCC3(CC(C1)C(=O)OC(CO)c2ccccc2))
Standard InChI
InChI=1S/C20H30NO3/c1-14(2)21(3)17-9-10-18(21)12-16(11-17)20(23)24-19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
Stored Murcko scaffold
O([CH]C1CC2CCC(C1)[NH2+]2)Cc3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
46.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.676
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 · 551

  • P.falciparum Sensitivity

    Dataset #8 · 11957562