Structure of molecule 431

Molecule card · MolClass #431

LOPAC 00227

LOPAC 00227: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
(-)-PhysostigmineCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
431
InChIKey
PIJVFDBKTWXHHD-UHFFFAOYSA-N
Canonical SMILES
[H]C23(N(C)CCC3(C)(c1cc(ccc1N2(C))OC(=O)NC))
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)
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.

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 Ų
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
82.0%
Applicability domain
In domain
Scaffold similarity
66.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
64.1%
Applicability domain
In domain
Scaffold similarity
50.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
80.0%
Applicability domain
In domain
Scaffold similarity
51.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
98.0%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
50.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
91.6%
Applicability domain
In domain
Scaffold similarity
60.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
42.8%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
34.9%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
63.5%
Applicability domain
In domain
Scaffold similarity
64.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 446

  • Toxicity Benchmark

    Dataset #5 · 57-47-6