Molecule card · MolClass #352

LOPAC 00187

LOPAC 00187: 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: 1,1-Dimethyl-4-phenyl-piperazinium iodideCompound induced Neuronal Stem Cell Differentiation · compound_name
5911P.falciparum Sensitivity · compound_name
MolClass ID: 352
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Canonical SMILES: C[N+]1(C)(CCN(CC1)c2ccccc2)
Standard InChI: InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1
Stored Murcko scaffold: c1ccc(cc1)N2CC[NH2+]CC2

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.

ZINC11632793#23821
[IH-].C[N+]1(C)CCN(CC1)c1ccccc1#153673

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 191.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.803; 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 · 364
P.falciparum Sensitivity
Dataset #8 · 5911