Molecule card · MolClass #81027
JFD 02849
JFD 02849: 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
- JFD 02849Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81027
- InChIKey
- GNWRWOJMBZGNPL-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)CC2C(=O)N(C(=O)S2)C(c3ccccc3)(c4ccccc4)c5ccccc5
- Standard InChI
- InChI=1S/C29H23NO3S/c31-25-18-16-21(17-19-25)20-26-27(32)30(28(33)34-26)29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26,31H,20H2
- Stored Murcko scaffold
- S1[CH]N([CH]C1Cc2ccccc2)C(c3ccccc3)(c4ccccc4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.019
- 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
- 60.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 52.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 67.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 02849