Molecule card · MolClass #602

LOPAC 00122

LOPAC 00122: 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: p-Iodoclonidine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957583P.falciparum Sensitivity · compound_name
MolClass ID: 602
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Canonical SMILES: C1CNC(N1)=Nc2c(cc(cc2Cl)I)Cl
Standard InChI: InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)
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.

LOPAC 00087#32
LOPAC 00734#154
LOPAC 00086#224
Cl.Clc1cccc(Cl)c1N=C1NCCN1#153610
Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1#153611
Cl.Clc1cc(I)cc(Cl)c1N=C1NCCN1#153633
Cl.Cl.CN(CCCl)Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1#153899

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.991 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.634; 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 · 625
P.falciparum Sensitivity
Dataset #8 · 11957583