Molecule card · MolClass #80748
SPB 00258
SPB 00258: 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
- SPB 00258Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80748
- InChIKey
- UVSWVINAPPFVIV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)C(=O)NNC(Nc2ccc(cc2)Cl)=S
- Standard InChI
- InChI=1S/C18H20ClN3OS/c1-18(2,3)13-6-4-12(5-7-13)16(23)21-22-17(24)20-15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)(H2,20,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NN[CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.891 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.831
- 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
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 79.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 56.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 00258