Structure of molecule 80386

Molecule card · MolClass #80386

CD 05753

CD 05753: 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 05753Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80386
InChIKey
ZMCNWJLHUDGDNE-UHFFFAOYSA-N
Canonical SMILES
CCCCCCCCCCCC(=O)NOC(=O)c1c(C)onc1c2c(cccc2Cl)Cl
Standard InChI
InChI=1S/C23H30Cl2N2O4/c1-3-4-5-6-7-8-9-10-11-15-19(28)26-31-23(29)20-16(2)30-27-22(20)21-17(24)13-12-14-18(21)25/h12-14H,3-11,15H2,1-2H3,(H,26,28)
Stored Murcko scaffold
n1occc1-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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
81.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
469.402 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.806
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
84.7%
Applicability domain
In domain
Scaffold similarity
64.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
84.8%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
75.1%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
59.6%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
65.4%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
64.0%
Applicability domain
Outside domain
Scaffold similarity
44.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
89.9%
Applicability domain
Outside domain
Scaffold similarity
44.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
44.1%

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
21.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.6%
Applicability domain
Outside domain
Scaffold similarity
38.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · CD 05753