Molecule card · MolClass #59525
RJC 01735
RJC 01735: 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
- RJC 01735Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 59525
- InChIKey
- JADVCVRZSJSHGY-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)Cn3c4ccc(cc4(c2cc(ccc23)Cl))Cl
- Standard InChI
- InChI=1S/C18H18Cl2N2/c19-13-4-6-17-15(10-13)16-11-14(20)5-7-18(16)22(17)12-21-8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,12H2
- Stored Murcko scaffold
- c1ccc2c(c1)c3ccccc3n2CN4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.933
- 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
- 50.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 69.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 97.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
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
- 38.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 01735