Molecule card · MolClass #324

LOPAC 00182

LOPAC 00182: 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: OXA-22 iodideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 324
InChIKey: NZAMMJKYTYHSHN-UHFFFAOYSA-N
Canonical SMILES: [H]C1(C[N+](C)(C)C)(CSC([H])(C)O1)
Standard InChI: InChI=1S/C8H18NOS/c1-7-10-8(6-11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1
Stored Murcko scaffold: O1CSCC1

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.

11601888#9501
[IH-].CC1OC(CS1)C[N+](C)(C)C#153671

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 176.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.582; 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 · 336