Structure of molecule 80649

Molecule card · MolClass #80649

RJF 01707

RJF 01707: 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
RJF 01707Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80649
InChIKey
PYNIYDSMCKAKPX-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc3ccccc3(Oc2ccc(cc2Cl)Cl)
Standard InChI
InChI=1S/C20H16Cl2N2O4S/c1-13(25)23-15-7-9-16(10-8-15)29(26,27)24-18-4-2-3-5-20(18)28-19-11-6-14(21)12-17(19)22/h2-12,24H,1H3,(H,23,25)
Stored Murcko scaffold
O(c1ccccc1)c2ccccc2NSc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
92.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.325 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.694
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
91.2%
Applicability domain
In domain
Scaffold similarity
62.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
87.4%
Applicability domain
In domain
Scaffold similarity
51.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
63.1%
Applicability domain
Outside domain
Scaffold similarity
42.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.3%
Applicability domain
Outside domain
Scaffold similarity
45.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.7%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
81.3%
Applicability domain
Outside domain
Scaffold similarity
40.3%

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
34.3%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
63.5%
Applicability domain
Outside domain
Scaffold similarity
27.6%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.0%
Applicability domain
Outside domain
Scaffold similarity
33.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RJF 01707