Structure of molecule 81317

Molecule card · MolClass #81317

SEW 00138

SEW 00138: 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
SEW 00138Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81317
InChIKey
FNZXOJFDNVERFA-UHFFFAOYSA-N
Canonical SMILES
CC(C)Oc1cccc(c1)NC(=O)c2ccc(o2)[N+](=O)[O-]
Standard InChI
InChI=1S/C14H14N2O5/c1-9(2)20-11-5-3-4-10(8-11)15-14(17)12-6-7-13(21-12)16(18)19/h3-9H,1-2H3,(H,15,17)
Stored Murcko scaffold
o1cccc1[CH]Nc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
94.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.272 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.555
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
88.7%
Applicability domain
In domain
Scaffold similarity
83.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
63.5%
Applicability domain
In domain
Scaffold similarity
79.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.4%
Applicability domain
In domain
Scaffold similarity
54.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
84.3%
Applicability domain
In domain
Scaffold similarity
68.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
Outside domain
Scaffold similarity
49.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
46.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
58.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
69.0%
Applicability domain
In domain
Scaffold similarity
61.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.7%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
40.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
56.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SEW 00138