Molecule card · MolClass #80629
RJC 00331
RJC 00331: 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 00331Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80629
- InChIKey
- AQVAELSZCPJIBO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C3CC(Nc2ccccc2S3)=S
- Standard InChI
- InChI=1S/C18H19NO3S2/c1-20-13-8-11(9-14(21-2)18(13)22-3)16-10-17(23)19-12-6-4-5-7-15(12)24-16/h4-9,16H,10H2,1-3H3,(H,19,23)
- Stored Murcko scaffold
- S1c2ccccc2N[CH]CC1c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.322
- 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
- 74.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 57.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
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
- 43.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 00331