Structure of molecule 1115

Molecule card · MolClass #1115

LOPAC 00203

LOPAC 00203: 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
N,N,N-trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
1115
InChIKey
CQNSYUFLNDJYIM-ZHACJKMWSA-N
Canonical SMILES
CC(COc2ccc(C=Cc1ccccc1)cc2)N(C)(C)C
Standard InChI
InChI=1S/C20H26NO/c1-17(21(2,3)4)16-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-15,17H,16H2,1-4H3/b11-10+
Stored Murcko scaffold
c1ccc(cc1)C=Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
9.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
297.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.693
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 · 1157