Molecule card · MolClass #1059

LOPAC 01227

LOPAC 01227: 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: BRL 52537 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11315337P.falciparum Sensitivity · compound_name
MolClass ID: 1059
InChIKey: GHCCBWMZKJQGLS-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)Cl)N3CCCCC3(CN2CCCC2)
Standard InChI: InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCCCC2CN3CCCC3

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.

BRL52537#9262
BRL52656#9264
BRL53087#9268
Cl.Clc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1Cl#154079

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.885; 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 · 1099
P.falciparum Sensitivity
Dataset #8 · 11315337