Molecule card · MolClass #80779
SPB 07111
SPB 07111: 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 07111Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80779
- InChIKey
- VZQLOEJGSDZCBV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)ON=C(N)c2ccc(cc2)Oc3c(cncc3Cl)Cl
- Standard InChI
- InChI=1S/C20H16Cl2N4O4/c1-28-14-8-4-13(5-9-14)25-20(27)30-26-19(23)12-2-6-15(7-3-12)29-18-16(21)10-24-11-17(18)22/h2-11H,1H3,(H2,23,26)(H,25,27)
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=Cc2ccc(Oc3ccncc3)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.
- SPB 07110#81412
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.528
- 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
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 87.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.5%
- 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
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 07111