Structure of molecule 224

Molecule card · MolClass #224

LOPAC 00086

LOPAC 00086: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

7 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Clonidine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
clonidineCaco2 Penetration · compound_name
Clonidine hydrochlorideFlucanozole Synergizer · compound_name
ClonidineBlood Brain Barrier · compound_name
20179P.falciparum Sensitivity · compound_name
103189246Liver Toxcicity · compound_name
MolClass ID
224
InChIKey
GJSURZIOUXUGAL-UHFFFAOYSA-N
Canonical SMILES
c2cc(c(N=C1NCCN1)c(c2)Cl)Cl
Standard InChI
InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
Stored Murcko scaffold
N(c1ccccc1)=C2NCCN2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
36.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
230.094 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.566
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 · 234

  • Caco2 Penetration

    Dataset #2 · clonidine

  • Flucanozole Synergizer

    Dataset #3 · Clonidine hydrochloride

  • Toxicity Benchmark

    Dataset #5 · 4205-90-7

  • Blood Brain Barrier

    Dataset #7 · Clonidine

  • P.falciparum Sensitivity

    Dataset #8 · 20179

  • Liver Toxcicity

    Dataset #17 · 103189246