Molecule card · MolClass #345

LOPAC 00033

LOPAC 00033: 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: 8-(3-Chlorostyryl)caffeineCompound induced Neuronal Stem Cell Differentiation · compound_name
5353365P.falciparum Sensitivity · compound_name
MolClass ID: 345
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Canonical SMILES: CN3C(=O)c2c(nc(C=Cc1cccc(c1)Cl)n2(C))N(C)C3(=O)
Standard InChI: InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
Stored Murcko scaffold: n1cnc2nc(C=Cc3ccccc3)[nH]c2c1

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.

CN1C(=O)N(C)c2nc(C=Cc3cccc(Cl)c3)n(C)c2C1=O#153590

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.769 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.694; 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 · 357
P.falciparum Sensitivity
Dataset #8 · 5353365