Molecule card · MolClass #1142

LOPAC 00482

LOPAC 00482: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: U-62066Compound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 1142
InChIKey: NYKCGQQJNVPOLU-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)Cc1ccc(c(c1)Cl)Cl)C3CCC2(CCCO2)(CC3N4CCCC4)
Standard InChI: InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3
Stored Murcko scaffold: [N]([CH]Cc1ccccc1)C2CCC3(OCCC3)CC2N4CCCC4

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 01285#1122
11957718#9417
11957712#9420
46500381#33963
CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(O)(=O)=O#153807

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.269; 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 · 1184