Structure of molecule 65080

Molecule card · MolClass #65080

CD 10699

CD 10699: 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 10699Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
65080
InChIKey
VOANLBOQGYULFI-UHFFFAOYSA-N
Canonical SMILES
N#Cc1ccc(cc1)S(=O)(=O)Nc3ccccc3(Oc2ccc(cc2Cl)Cl)
Standard InChI
InChI=1S/C19H12Cl2N2O3S/c20-14-7-10-18(16(21)11-14)26-19-4-2-1-3-17(19)23-27(24,25)15-8-5-13(12-22)6-9-15/h1-11,23H
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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
87.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.283 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.163
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
97.4%
Applicability domain
In domain
Scaffold similarity
62.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
77.1%
Applicability domain
In domain
Scaffold similarity
51.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
57.3%
Applicability domain
Outside domain
Scaffold similarity
42.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.6%
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
58.3%
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
73.0%
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
64.3%
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
81.7%
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 · CD 10699