Structure of molecule 1620

Molecule card · MolClass #1620

Dropropizine (R,S)

Dropropizine (R,S): molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Dropropizine (R,S)Flucanozole Synergizer · compound_name
MolClass ID
1620
InChIKey
PTVWPYVOOKLBCG-UHFFFAOYSA-N
Canonical SMILES
OCC(O)CN1CCN(CC1)c2ccccc2
Standard InChI
InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
Stored Murcko scaffold
c1ccc(cc1)N2CCNCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
46.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
236.311 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.613
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
98.4%
Applicability domain
In domain
Scaffold similarity
95.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
57.5%
Applicability domain
In domain
Scaffold similarity
87.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
In domain
Scaffold similarity
57.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
67.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
81.9%
Applicability domain
In domain
Scaffold similarity
65.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
73.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
90.7%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
51.0%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
75.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
63.5%
Applicability domain
In domain
Scaffold similarity
83.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
84.2%
Applicability domain
In domain
Scaffold similarity
57.1%

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
37.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.7%
Applicability domain
In domain
Scaffold similarity
87.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Dropropizine (R,S)