Structure of molecule 80557

Molecule card · MolClass #80557

MGH 00233

MGH 00233: 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
MGH 00233Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80557
InChIKey
ZNLKZVKONORGFH-UHFFFAOYSA-N
Canonical SMILES
NC(=NOC(=O)c1ccc(cc1)Cl)c2ccc(F)cc2(F)
Standard InChI
InChI=1S/C14H9ClF2N2O2/c15-9-3-1-8(2-4-9)14(20)21-19-13(18)11-6-5-10(16)7-12(11)17/h1-7H,(H2,18,19)
Stored Murcko scaffold
N(O[CH]c1ccccc1)=Cc2ccccc2

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
64.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.684 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.595
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
68.0%
Applicability domain
In domain
Scaffold similarity
64.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
88.9%
Applicability domain
In domain
Scaffold similarity
71.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
88.9%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
75.5%
Applicability domain
Outside domain
Scaffold similarity
29.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
75.1%
Applicability domain
Outside domain
Scaffold similarity
21.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
34.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
76.5%
Applicability domain
Outside domain
Scaffold similarity
41.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
95.0%
Applicability domain
Outside domain
Scaffold similarity
29.4%

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
22.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.7%
Applicability domain
Outside domain
Scaffold similarity
29.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · MGH 00233