Molecule card · MolClass #63690
AW 00837
AW 00837: 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
- AW 00837Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 63690
- InChIKey
- QLWCXWZCXMTOMG-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc1ccc2OCOc2(c1))CN3CCCN(CC3)c5nc4ccc(cc4s5)Cl
- Standard InChI
- InChI=1S/C22H24ClN3O4S/c23-15-2-4-18-21(10-15)31-22(24-18)26-7-1-6-25(8-9-26)12-16(27)13-28-17-3-5-19-20(11-17)30-14-29-19/h2-5,10-11,16,27H,1,6-9,12-14H2
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCN(CCCOc4ccc5OCOc5c4)CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.964 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.427
- 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
- 50.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 76.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- 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
- 44.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 51.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
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
- 30.1%
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
- 22.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 67.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00837