Structure of molecule 289

Molecule card · MolClass #289

LOPAC 00575

LOPAC 00575: 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
(-)-Bicuculline methbromide, 1(S), 9(R)Compound induced Neuronal Stem Cell Differentiation · compound_name
171729P.falciparum Sensitivity · compound_name
MolClass ID
289
InChIKey
WDIQXKYUSINZME-UHFFFAOYSA-N
Canonical SMILES
[H]C3(OC(=O)c2c3(ccc1OCOc12))C4([H])(c5cc6OCOc6(cc5(CC[N+]4(C)(C))))
Standard InChI
InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1
Stored Murcko scaffold
O1[CH]c2c3OCOc3ccc2C1C4c5cc6OCOc6cc5CC[NH2+]4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
63.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.387 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.316
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 · 301

  • P.falciparum Sensitivity

    Dataset #8 · 171729