Structure of molecule 81401

Molecule card · MolClass #81401

SPB 05119

SPB 05119: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
SPB 05119Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81401
InChIKey
WJKMWWGOVGCVJD-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1cc(C#N)c(nc1C(OC)OC)Sc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Standard InChI
InChI=1S/C18H13F3N4O8S/c1-31-16(26)10-4-8(7-22)15(23-13(10)17(32-2)33-3)34-14-11(24(27)28)5-9(18(19,20)21)6-12(14)25(29)30/h4-6,17H,1-3H3
Stored Murcko scaffold
n1ccccc1Sc2ccccc2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
193.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
502.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.269
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
66.8%
Applicability domain
In domain
Scaffold similarity
74.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.1%
Applicability domain
In domain
Scaffold similarity
71.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
66.4%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
78.6%
Applicability domain
Outside domain
Scaffold similarity
45.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
32.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
51.0%
Applicability domain
Outside domain
Scaffold similarity
38.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
70.5%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
78.6%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
83.4%
Applicability domain
Outside domain
Scaffold similarity
31.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SPB 05119