Molecule card · MolClass #1133

LOPAC 01286

LOPAC 01286: 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: U0126Compound induced Neuronal Stem Cell Differentiation · compound_name
9951825P.falciparum Sensitivity · compound_name
MolClass ID: 1133
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-N
Canonical SMILES: N#CC(=C(N)Sc1ccccc1(N))C(C#N)=C(N)Sc2ccccc2(N)
Standard InChI: InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11-,18-12-
Stored Murcko scaffold: S(C=CC=CSc1ccccc1)c2ccccc2

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.

325#11836
NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc1ccccc1N#154105

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.674; 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 · 1175
P.falciparum Sensitivity
Dataset #8 · 9951825