Molecule card · MolClass #63571

JFD 03446

JFD 03446: 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 03446Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 63571
InChIKey: UOZOVCJOEFHKCA-UHFFFAOYSA-N
Canonical SMILES: O=C5NNC(=O)N5(CCCc1cc4cccc3ccc2cccc1c2c34)
Standard InChI: InChI=1S/C21H17N3O2/c25-20-22-23-21(26)24(20)11-3-7-15-12-16-6-1-4-13-9-10-14-5-2-8-17(15)19(14)18(13)16/h1-2,4-6,8-10,12H,3,7,11H2,(H,22,25)(H,23,26)
Stored Murcko scaffold: c1cc2ccc3cccc4c(cc(c1)c2c34)CCCn5c[nH][nH]c5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.378; 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: 84.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 76.7%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 68.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 95.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 70.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 85.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 71.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 63.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

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: 97.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 53.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 03446