Molecule card · MolClass #814

LOPAC 01125

LOPAC 01125: 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: Pancuronium bromideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 814
InChIKey: GVEAYVLWDAFXET-UHFFFAOYSA-N
Canonical SMILES: [H]C46(CCC1([H])(C([H])(CCC2(C)(C(OC(C)=O)C(CC12([H]))[N+]3(C)(CCCCC3)))C6(C)(CC(C(C4)OC(C)=O)[N+]5(C)(CCCCC5))))
Standard InChI: InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2
Stored Murcko scaffold: C1CC[NH+](CC1)C2CCC3CCC4C(CCC5CC(CC54)[NH+]6CCCCC6)C3C2

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.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.863 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.586; 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 · 845