Molecule card · MolClass #1049

LOPAC 01226

LOPAC 01226: 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: SR 59230A oxalateCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 1049
InChIKey: ZDWNVUUXKGJQMT-UHFFFAOYSA-N
Canonical SMILES: [H]C(O)(CNC1([H])(CCc2ccccc2(C1)))COc3ccccc3(CC)
Standard InChI: InChI=1S/C21H27NO2/c1-2-16-7-5-6-10-21(16)24-15-20(23)14-22-19-12-11-17-8-3-4-9-18(17)13-19/h3-10,19-20,22-23H,2,11-15H2,1H3
Stored Murcko scaffold: O(c1ccccc1)CCCNC2Cc3ccccc3CC2

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.

11957700#9426
CCc1ccccc1OCC(O)CNC1CCc2ccccc2C1.OC(=O)C(O)=O#154078

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.678; 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 · 1089