Molecule card · MolClass #61669

JFD 03196

JFD 03196: 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: JFD 03196Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 61669
InChIKey: VFORUARCDXMTQI-UHFFFAOYSA-N
Canonical SMILES: CC(Oc1ccc(cc1Cl)Cl)C(=O)NNC(Nc2ccccc2)=S
Standard InChI: InChI=1S/C16H15Cl2N3O2S/c1-10(23-14-8-7-11(17)9-13(14)18)15(22)20-21-16(24)19-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,22)(H2,19,21,24)
Stored Murcko scaffold: O(c1ccccc1)C[CH]NN[CH]Nc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.844; 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: 83.9%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 84.9%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 51.5%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.6%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 64.5%
Applicability domain: Outside domain
Scaffold similarity: 26.1%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 86.9%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-29

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 78.2%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 03196