Molecule card · MolClass #780

LOPAC 01070

LOPAC 01070: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Methapyrilene hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Methapyrilene hydrochlorideFlucanozole Synergizer · compound_name
8667P.falciparum Sensitivity · compound_name
MolClass ID: 780
InChIKey: HNJJXZKZRAWDPF-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCN(Cc1cccs1)c2ccccn2
Standard InChI: InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
Stored Murcko scaffold: n1ccccc1NCc2sccc2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.332; 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 · 809
Flucanozole Synergizer
Dataset #3 · Methapyrilene hydrochloride
Toxicity Benchmark
Dataset #5 · 135-23-9
P.falciparum Sensitivity
Dataset #8 · 8667