Structure of molecule 80400

Molecule card · MolClass #80400

CD 10742

CD 10742: 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
CD 10742Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80400
InChIKey
OVRBYVYBQAUEIQ-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(NCc1ccc(cc1)C(F)(F)F)c2cccc(c2)C(F)(F)F
Standard InChI
InChI=1S/C15H11F6NO2S/c16-14(17,18)11-6-4-10(5-7-11)9-22-25(23,24)13-3-1-2-12(8-13)15(19,20)21/h1-8,22H,9H2
Stored Murcko scaffold
S(NCc1ccccc1)c2ccccc2

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
3
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
54.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.431
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
66.4%
Applicability domain
In domain
Scaffold similarity
83.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
69.4%
Applicability domain
In domain
Scaffold similarity
69.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
54.4%
Applicability domain
Outside domain
Scaffold similarity
35.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
63.2%
Applicability domain
Outside domain
Scaffold similarity
46.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
85.0%
Applicability domain
Outside domain
Scaffold similarity
32.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.0%
Applicability domain
In domain
Scaffold similarity
50.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
73.7%
Applicability domain
In domain
Scaffold similarity
54.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.6%
Applicability domain
Outside domain
Scaffold similarity
49.1%

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
27.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · CD 10742