Structure of molecule 81132

Molecule card · MolClass #81132

RDR 00093

RDR 00093: 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
RDR 00093Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81132
InChIKey
OOEGYCYOIKNGCK-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)CCNC(Nc2cc(c(cc2Cl)Cl)Cl)=S
Standard InChI
InChI=1S/C15H13Cl3N2S/c16-11-8-13(18)14(9-12(11)17)20-15(21)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,20,21)
Stored Murcko scaffold
c1ccc(cc1)N[CH]NCCc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
56.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.703 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.425
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
86.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
86.9%
Applicability domain
In domain
Scaffold similarity
64.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
51.0%
Applicability domain
In domain
Scaffold similarity
58.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.6%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
In domain
Scaffold similarity
53.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
74.6%
Applicability domain
In domain
Scaffold similarity
51.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
65.0%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
89.7%
Applicability domain
In domain
Scaffold similarity
59.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
76.8%
Applicability domain
In domain
Scaffold similarity
50.2%

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
31.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
57.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RDR 00093