Structure of molecule 80632

Molecule card · MolClass #80632

RJC 01781

RJC 01781: 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
RJC 01781Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80632
InChIKey
UXNJTMQEDAMGNM-UHFFFAOYSA-N
Canonical SMILES
CC(=O)ON=C2c3cc(ccc3(c1ccc(cc12)[N+](=O)[O-]))[N+](=O)[O-]
Standard InChI
InChI=1S/C15H9N3O6/c1-8(19)24-16-15-13-6-9(17(20)21)2-4-11(13)12-5-3-10(18(22)23)7-14(12)15/h2-7H,1H3
Stored Murcko scaffold
c1ccc-2c(c1)[CH]c3ccccc32

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
124.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.249 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.986
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
88.2%
Applicability domain
In domain
Scaffold similarity
76.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
76.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
76.7%
Applicability domain
In domain
Scaffold similarity
51.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.5%
Applicability domain
Outside domain
Scaffold similarity
31.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
57.9%
Applicability domain
Outside domain
Scaffold similarity
40.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
75.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
53.2%
Applicability domain
Outside domain
Scaffold similarity
42.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
94.0%
Applicability domain
In domain
Scaffold similarity
88.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
91.6%
Applicability domain
In domain
Scaffold similarity
94.6%

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
57.5%

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
31.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
Outside domain
Scaffold similarity
48.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RJC 01781