Molecule card · MolClass #499

LOPAC 00189

LOPAC 00189: 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: (-)-Eseroline fumarateCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 499
InChIKey: HKGWQUVGHPDEBZ-UHFFFAOYSA-N
Canonical SMILES: CN2CCC3(C)(c1cc(O)ccc1N(C)C23)
Standard InChI: InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3
Stored Murcko scaffold: c1ccc2c(c1)NC3NCCC23

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 00227#431
Eserine sulfate, physostigmine sulfate#1410
(-)-Eseroline fumarate salt#1914
11957551#9466
56422876#26018
CN1CCC2(C)C1N(C)c1ccc(O)cc12.OC(=O)C=CC(O)=O#153675
CNC(=O)Oc1ccc2N(C)C3N(C)CCC3(C)c2c1.OS(O)(=O)=O#156479

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 218.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.037; 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 · 515