OPERA Models: Melting Point

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Prolyl histamine hydrochloride
179308-53-3 | DTXSID20170794

Model Results

Predicted value: 163 °C

Global applicability domain:  Inside

Local applicability domain index: 0.31

Confidence level: 0.57

Model Performance

QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.72 51.8 0.74 50.3 0.73 52.7

Nearest Neighbors from the Training Set

Metoclopramide

Measured: 147

Predicted: 150

trans-Zeatin

Measured: 208

Predicted: 205

1,4-Butanediamine, N,N'-bis(3-aminopropyl)-

Measured: 29.0

Predicted: 35.0

Cyprazine

Measured: 167

Predicted: 167

Kinetin

Measured: 267

Predicted: 255