Structure of molecule 81140

Molecule card · MolClass #81140

RDR 01686

RDR 01686: 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 01686Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81140
InChIKey
WAVZBASNVSDGEM-UHFFFAOYSA-N
Canonical SMILES
CCC1CCC(C)N(C1)C(Nc2ccc(c(c2)Cl)Cl)=S
Standard InChI
InChI=1S/C15H20Cl2N2S/c1-3-11-5-4-10(2)19(9-11)15(20)18-12-6-7-13(16)14(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,20)
Stored Murcko scaffold
c1ccc(cc1)N[CH]N2CCCCC2

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
47.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
331.305 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.808
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
83.5%
Applicability domain
In domain
Scaffold similarity
92.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.4%
Applicability domain
In domain
Scaffold similarity
77.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.4%
Applicability domain
Outside domain
Scaffold similarity
47.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
58.8%
Applicability domain
In domain
Scaffold similarity
60.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
88.5%
Applicability domain
Outside domain
Scaffold similarity
36.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
66.0%
Applicability domain
In domain
Scaffold similarity
52.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
76.5%
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

Accumulates

Model confidence
86.9%
Applicability domain
In domain
Scaffold similarity
51.5%

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
28.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
82.3%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RDR 01686