Structure of molecule 81138

Molecule card · MolClass #81138

RDR 01678

RDR 01678: 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 01678Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81138
InChIKey
PAMBIHHAYGYMBM-UHFFFAOYSA-N
Canonical SMILES
Cl.N=C(Nc1cc(ccc1Cl)Cl)SCc2ccccc2
Standard InChI
InChI=1S/C14H12Cl2N2S.ClH/c15-11-6-7-12(16)13(8-11)18-14(17)19-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H2,17,18);1H
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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
61.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.692 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.661
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
54.3%
Applicability domain
In domain
Scaffold similarity
66.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
86.9%
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
68.6%
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
87.8%
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
63.0%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
77.2%
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
51.5%
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
79.1%
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
78.9%
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 · RDR 01678