Molecule card · MolClass #81406
SPB 06343
SPB 06343: 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
- SPB 06343Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81406
- InChIKey
- BRVJDVLANXELIL-UHFFFAOYSA-N
- Canonical SMILES
- NC(Cc1ccc(cc1)OCc2ncc(cc2Cl)C(F)(F)F)=NOC(=O)c3cc(cc(c3)Cl)Cl
- Standard InChI
- InChI=1S/C22H15Cl3F3N3O3/c23-15-6-13(7-16(24)9-15)21(32)34-31-20(29)5-12-1-3-17(4-2-12)33-11-19-18(25)8-14(10-30-19)22(26,27)28/h1-4,6-10H,5,11H2,(H2,29,31)
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=CCc2ccc(OCc3ncccc3)cc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 532.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.716
- 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
- 93.7%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 76.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 71.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
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
- 28.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 06343