Structure of molecule 57567

Molecule card · MolClass #57567

KM 06494

KM 06494: 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
KM 06494Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
57567
InChIKey
QSDRTQXKVHEMQA-UHFFFAOYSA-N
Canonical SMILES
CS(=NC(=O)c1cccc(c1)Cl)c2ccc(cc2)OC(=O)c3ccc(cc3)Cl
Standard InChI
InChI=1S/C21H15Cl2NO3S/c1-28(24-20(25)15-3-2-4-17(23)13-15)19-11-9-18(10-12-19)27-21(26)14-5-7-16(22)8-6-14/h2-13H,1H3
Stored Murcko scaffold
N(=[S]c1ccc(O[CH]c2ccccc2)cc1)[CH]c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
74.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.888
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
89.0%
Applicability domain
In domain
Scaffold similarity
52.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
82.1%
Applicability domain
Outside domain
Scaffold similarity
43.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
64.4%
Applicability domain
Outside domain
Scaffold similarity
42.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
97.0%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
56.9%
Applicability domain
Outside domain
Scaffold similarity
26.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
79.0%
Applicability domain
Outside domain
Scaffold similarity
47.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
71.4%
Applicability domain
Outside domain
Scaffold similarity
47.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
91.7%
Applicability domain
Outside domain
Scaffold similarity
43.8%

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
32.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
75.7%
Applicability domain
Outside domain
Scaffold similarity
41.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · KM 06494