Structure of molecule 2205

Molecule card · MolClass #2205

TETRAHYDROPALMATINE

TETRAHYDROPALMATINE: 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
TETRAHYDROPALMATINECompound accumulation in C. elegans · compound_name
842950Mitochondrial Fusion · compound_name
MolClass ID
2205
InChIKey
AEQDJSLRWYMAQI-UHFFFAOYSA-N
Canonical SMILES
COc2ccc1CC3c4cc(OC)c(cc4(CCN3(Cc1c2(OC))))OC
Standard InChI
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
Stored Murcko scaffold
c1ccc2c(c1)CN3CCc4ccccc4C3C2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
40.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.428 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.67
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
85.4%
Applicability domain
In domain
Scaffold similarity
83.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
52.2%
Applicability domain
In domain
Scaffold similarity
78.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
69.4%
Applicability domain
In domain
Scaffold similarity
60.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
56.9%
Applicability domain
Outside domain
Scaffold similarity
43.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
58.8%
Applicability domain
In domain
Scaffold similarity
59.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
73.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
53.9%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
59.0%
Applicability domain
In domain
Scaffold similarity
66.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
57.3%
Applicability domain
In domain
Scaffold similarity
64.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
66.8%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
71.6%
Applicability domain
In domain
Scaffold similarity
66.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -2.69482377482234

  • Mitochondrial Fusion

    Dataset #19 · 842950