Molecule card · MolClass #81145
RDR 03027
RDR 03027: 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 03027Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81145
- InChIKey
- ZNRHAGPLXCUZLK-UHFFFAOYSA-N
- Canonical SMILES
- Nc2cccc(F)c2(CNCC(O)COc1ccc(c(c1)Cl)Cl)
- Standard InChI
- InChI=1S/C16H17Cl2FN2O2/c17-13-5-4-11(6-14(13)18)23-9-10(22)7-21-8-12-15(19)2-1-3-16(12)20/h1-6,10,21-22H,7-9,20H2
- 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 03026#67750
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.177
- 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
- 85.9%
- 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
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- 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
- 51.3%
- 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
- 61.0%
- 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
- 68.0%
- 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
- 98.7%
- 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
- 79.0%
- 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
- 84.5%
- 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 03027