Structure of molecule 80387

Molecule card · MolClass #80387

CD 06608

CD 06608: 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 06608Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80387
InChIKey
HNKDSVPPAKQYKK-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c2ccc(NCc1ccc(c(c1)Cl)Cl)nc2
Standard InChI
InChI=1S/C12H9Cl2N3O2/c13-10-3-1-8(5-11(10)14)6-15-12-4-2-9(7-16-12)17(18)19/h1-5,7H,6H2,(H,15,16)
Stored Murcko scaffold
n1ccccc1NCc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
68.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.125 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.99
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

inactive

Model confidence
55.4%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.4%
Applicability domain
In domain
Scaffold similarity
78.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
68.0%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
70.6%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
69.0%
Applicability domain
In domain
Scaffold similarity
69.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
77.5%
Applicability domain
In domain
Scaffold similarity
70.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
56.7%
Applicability domain
Outside domain
Scaffold similarity
47.5%

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
35.3%

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
66.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · CD 06608