Structure of molecule 80599

Molecule card · MolClass #80599

RF 02458

RF 02458: 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
RF 02458Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80599
InChIKey
RZZDNBXEPDQKFQ-UHFFFAOYSA-N
Canonical SMILES
c2cc(c(CSC(Nc1ccc(cc1)Cl)=S)c(c2)Cl)Cl
Standard InChI
InChI=1S/C14H10Cl3NS2/c15-9-4-6-10(7-5-9)18-14(19)20-8-11-12(16)2-1-3-13(11)17/h1-7H,8H2,(H,18,19)
Stored Murcko scaffold
S([CH]Nc1ccccc1)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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
69.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.727 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.616
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
88.3%
Applicability domain
In domain
Scaffold similarity
66.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
76.3%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
51.0%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
88.9%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
43.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
77.4%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
67.0%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
57.0%
Applicability domain
Outside domain
Scaffold similarity
38.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
57.7%
Applicability domain
Outside domain
Scaffold similarity
32.1%

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
28.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
66.3%
Applicability domain
Outside domain
Scaffold similarity
36.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RF 02458