Structure of molecule 1028

Molecule card · MolClass #1028

LOPAC 00232

LOPAC 00232: 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
(-)-Scopolamine,n-Butyl-, bromideCompound induced Neuronal Stem Cell Differentiation · compound_name
9889433P.falciparum Sensitivity · compound_name
MolClass ID
1028
InChIKey
YBCNXCRZPWQOBR-UHFFFAOYSA-N
Canonical SMILES
[H]C(CO)(c1ccccc1)C(=O)OC2CC3C4OC4(C(C2)[N+]3(C)(CCCC))
Standard InChI
InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1
Stored Murcko scaffold
O([CH]Cc1ccccc1)C2CC3[NH2+]C(C2)C4OC43

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
59.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.468 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.945
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 · 1067

  • P.falciparum Sensitivity

    Dataset #8 · 9889433