Molecule card · MolClass #81357
SEW 06512
SEW 06512: 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
- SEW 06512Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81357
- InChIKey
- QHFOWFAEXYPJDZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C21H20ClN3O3/c1-27-18-8-4-16(5-9-18)21(26)25-12-10-15(11-13-25)20-23-19(24-28-20)14-2-6-17(22)7-3-14/h2-9,15H,10-13H2,1H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C3CCN([CH]c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.489
- 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
- 66.5%
- Applicability domain
- In domain
- Scaffold similarity
- 73.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 69.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 94.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
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
- 33.3%
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
- 27.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 06512