Molecule card · MolClass #67750
RDR 03026
RDR 03026: 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
- RDR 03026Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 67750
- InChIKey
- DTNSRPMGEMBESE-UHFFFAOYSA-N
- Canonical SMILES
- OC(CNCc1cc(cc(c1)Cl)Cl)COc2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C16H15Cl4NO2/c17-11-3-10(4-12(18)5-11)7-21-8-13(22)9-23-14-1-2-15(19)16(20)6-14/h1-6,13,21-22H,7-9H2
- Stored Murcko scaffold
- O(c1ccccc1)CCCNCc2ccccc2
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.
- RDR 03027#81145
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.108 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.077
- 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
- 88.8%
- Applicability domain
- In domain
- Scaffold similarity
- 75.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 70.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 99.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
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
- 39.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 03026