Structure of molecule 53774

Molecule card · MolClass #53774

KM 11080

KM 11080: 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 11080Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
53774
InChIKey
VSMYSOUPRUUSEK-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1(F))Nc2ccnc3cc(ccc23)Cl
Standard InChI
InChI=1S/C16H12ClFN2/c1-10-2-4-12(9-14(10)18)20-15-6-7-19-16-8-11(17)3-5-13(15)16/h2-9H,1H3,(H,19,20)
Stored Murcko scaffold
n1ccc(Nc2ccccc2)c3ccccc13

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
24.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
286.732 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.346
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
84.1%
Applicability domain
In domain
Scaffold similarity
86.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
83.7%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.8%
Applicability domain
In domain
Scaffold similarity
71.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
88.9%
Applicability domain
In domain
Scaffold similarity
65.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
99.4%
Applicability domain
Outside domain
Scaffold similarity
49.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
77.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
99.0%
Applicability domain
Outside domain
Scaffold similarity
38.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
68.0%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
57.4%
Applicability domain
In domain
Scaffold similarity
68.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
54.2%
Applicability domain
In domain
Scaffold similarity
61.7%

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
38.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · KM 11080