Structure of molecule 28050

Molecule card · MolClass #28050

26665898

26665898: 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
26665898Antifungal Pump Inhibitors · compound_name
MolClass ID
28050
InChIKey
SEHFUALWMUWDKS-UHFFFAOYSA-N
Canonical SMILES
O=C(O)c1nc(O)nc(O)c1(F)
Standard InChI
InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
Stored Murcko scaffold
n1cnccc1

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.

View all molecules with this scaffold →

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
103.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
174.087 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.238
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
65.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
66.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
61.3%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
86.4%
Applicability domain
In domain
Scaffold similarity
55.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
73.3%
Applicability domain
In domain
Scaffold similarity
61.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
52.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
53.8%
Applicability domain
Outside domain
Scaffold similarity
44.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
82.0%
Applicability domain
In domain
Scaffold similarity
64.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
73.2%
Applicability domain
In domain
Scaffold similarity
64.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.2%
Applicability domain
Outside domain
Scaffold similarity
33.9%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
81.4%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
60.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26665898