Structure of molecule 1600

Molecule card · MolClass #1600

Glafenine hydrochloride

Glafenine hydrochloride: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

3 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Glafenine hydrochlorideFlucanozole Synergizer · compound_name
103391142Liver Toxcicity · compound_name
56463370Antifungal Pump Inhibitors · compound_name
MolClass ID
1600
InChIKey
GWOFUCIGLDBNKM-UHFFFAOYSA-N
Canonical SMILES
OCC(O)COC(=O)c3ccccc3(Nc1ccnc2cc(ccc12)Cl)
Standard InChI
InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)
Stored Murcko scaffold
n1ccc(Nc2ccccc2)c3ccccc13

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
91.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.803 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.943
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

active

Model confidence
73.7%
Applicability domain
In domain
Scaffold similarity
86.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.0%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
79.6%
Applicability domain
In domain
Scaffold similarity
71.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
89.2%
Applicability domain
In domain
Scaffold similarity
65.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
53.1%
Applicability domain
Outside domain
Scaffold similarity
49.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
77.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.4%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
79.5%
Applicability domain
Outside domain
Scaffold similarity
38.7%

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
72.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
64.4%
Applicability domain
In domain
Scaffold similarity
68.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.5%
Applicability domain
In domain
Scaffold similarity
61.7%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
38.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Glafenine hydrochloride

  • Liver Toxcicity

    Dataset #17 · 103391142

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463370