Molecule card · MolClass #81052
KM 03789
KM 03789: 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
- KM 03789Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81052
- InChIKey
- OBDOIKIPBWAGKH-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)c3c(C1)c(C(=O)OCc2ccccc2)sc3S(C)=O)
- Standard InChI
- InChI=1S/C19H20O4S2/c1-19(2)9-13-15(14(20)10-19)18(25(3)22)24-16(13)17(21)23-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
- Stored Murcko scaffold
- O([CH]c1scc2[CH]CCCc12)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.495
- 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
- 78.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 56.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 87.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
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
- 29.9%
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
- 23.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 03789