Molecule card · MolClass #403

LOPAC 00854

LOPAC 00854: 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: DBO-83Compound induced Neuronal Stem Cell Differentiation · compound_name
9926237P.falciparum Sensitivity · compound_name
MolClass ID: 403
InChIKey: USXYDBGSWSSTGE-UHFFFAOYSA-N
Canonical SMILES: C1CC2CN(CC1N2)c3ccc(nn3)Cl
Standard InChI: InChI=1S/C10H13ClN4/c11-9-3-4-10(14-13-9)15-5-7-1-2-8(6-15)12-7/h3-4,7-8,12H,1-2,5-6H2
Stored Murcko scaffold: n1nc(ccc1)N2CC3NC(C2)CC3

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.

Cl.Cl.Clc1ccc(nn1)N1CC2CCC(C1)N2#153935

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 224.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.692; 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 · 416
P.falciparum Sensitivity
Dataset #8 · 9926237