Molecule card · MolClass #1410

Eserine sulfate, physostigmine sulfate

Eserine sulfate, physostigmine sulfate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Eserine sulfate, physostigmine sulfateFlucanozole Synergizer · compound_name
PhysostigmineBlood Brain Barrier · compound_name
5983P.falciparum Sensitivity · compound_name
103172254Liver Toxcicity · compound_name
MolClass ID: 1410
InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N
Canonical SMILES: CNC(=O)Oc1ccc2c(c1)C3(C)(CCN(C)C3(N2(C)))
Standard InChI: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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
LOPAC 00189#499
(-)-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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.868; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Eserine sulfate, physostigmine sulfate
Ames Categorization
Dataset #6 · 57-64-7
Blood Brain Barrier
Dataset #7 · Physostigmine
P.falciparum Sensitivity
Dataset #8 · 5983
Liver Toxcicity
Dataset #17 · 103172254