Molecule card · MolClass #67524
RJC 01442
RJC 01442: 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 01442Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 67524
- InChIKey
- AYQMPXAEGLWFDV-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(C(=O)C(NCc1ccccc1)=C3(NCc2ccccc2))
- Standard InChI
- InChI=1S/C24H20N2O2/c27-23-19-13-7-8-14-20(19)24(28)22(26-16-18-11-5-2-6-12-18)21(23)25-15-17-9-3-1-4-10-17/h1-14,25-26H,15-16H2
- Stored Murcko scaffold
- c1ccc(cc1)CNc2cc3ccccc3cc2NCc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.66
- 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
- 64.7%
- Applicability domain
- In domain
- Scaffold similarity
- 80.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 55.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 69.7%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 84.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 57.5%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 01442