Molecule card · MolClass #81019
JFD 01743
JFD 01743: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- JFD 01743Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81019
- InChIKey
- BYLLXMCWSKPEOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC4=NN(C(=O)c1ccccc1)C(c2ccccc2)N4(C(=O)c3ccccc3))c5ccccc5
- Standard InChI
- InChI=1S/C29H22N4O3/c34-25(21-13-5-1-6-14-21)30-29-31-33(28(36)24-19-11-4-12-20-24)26(22-15-7-2-8-16-22)32(29)27(35)23-17-9-3-10-18-23/h1-20,26H,(H,30,31,34)
- Stored Murcko scaffold
- N1=C(N[CH]c2ccccc2)N([CH]c3ccccc3)C(c4ccccc4)N1[CH]c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.005
- 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
- 72.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 56.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 76.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 50.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
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
- Outside domain
- Scaffold similarity
- 24.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 67.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 01743