Molecule card · MolClass #81169
RH 01196
RH 01196: 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
- RH 01196Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81169
- InChIKey
- RTBDYYPOVGHLNW-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc3c(CCc2c3(nc(NC(=O)c1cccs1)s2))c4
- Standard InChI
- InChI=1S/C17H14N2O2S2/c1-21-11-5-6-12-10(9-11)4-7-13-15(12)18-17(23-13)19-16(20)14-3-2-8-22-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1c(sc2c1-c3ccccc3CC2)N[CH]c4sccc4
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.
- 7974907#51987
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 107.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.159
- 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
- 55.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 55.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 66.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
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
- 22.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RH 01196