Structure of molecule 53489

Molecule card · MolClass #53489

S 03773

S 03773: 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
S 03773Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
53489
InChIKey
HQGMTFSJIINCQF-UHFFFAOYSA-N
Canonical SMILES
COc2cc(c(cc2(NC(NC(=O)c1ccccc1)=S))OC)Cl
Standard InChI
InChI=1S/C16H15ClN2O3S/c1-21-13-9-12(14(22-2)8-11(13)17)18-16(23)19-15(20)10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,18,19,20,23)
Stored Murcko scaffold
c1ccc(cc1)[CH]N[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
3
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
91.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.822 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.897
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
76.7%
Applicability domain
In domain
Scaffold similarity
95.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
75.7%
Applicability domain
In domain
Scaffold similarity
74.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
54.4%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
53.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
63.6%
Applicability domain
Outside domain
Scaffold similarity
38.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
70.0%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
55.4%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.4%
Applicability domain
In domain
Scaffold similarity
63.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
32.8%

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
In domain
Scaffold similarity
59.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · S 03773