Molecule card · MolClass #80743
SP 01057
SP 01057: 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
- SP 01057Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80743
- InChIKey
- SKXZBIRZSNISPU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1oc(cc1C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C22H19ClF3N3O2/c1-14-18(12-19(31-14)15-2-5-17(23)6-3-15)21(30)29-10-8-28(9-11-29)20-7-4-16(13-27-20)22(24,25)26/h2-7,12-13H,8-11H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]c3coc(c3)-c4ccccc4)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.854 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.317
- 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
- 80.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 77.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
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
- 27.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SP 01057