Molecule card · MolClass #80593
RDR 03667
RDR 03667: 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 03667Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80593
- InChIKey
- ADZFWSYXSMECPW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCNc1ncc(cc1C(F)(F)F)Cl)C(F)(F)Sc2ccccc2
- Standard InChI
- InChI=1S/C16H13ClF5N3OS/c17-10-8-12(15(18,19)20)13(25-9-10)23-6-7-24-14(26)16(21,22)27-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- n1ccccc1NCCN[CH]CSc2ccccc2
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 03804#80594
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.806 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.477
- 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
- 80.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 55.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 92.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
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
- 29.7%
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
- 50.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 03667