Molecule card · MolClass #81419
SPB 07780
SPB 07780: 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 07780Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81419
- InChIKey
- RMWQZKYRWRMVPM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn2nc(cc2(C))C(=O)ON=C(N)c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C21H19F3N4O2/c1-13-6-8-15(9-7-13)12-28-14(2)10-18(26-28)20(29)30-27-19(25)16-4-3-5-17(11-16)21(22,23)24/h3-11H,12H2,1-2H3,(H2,25,27)
- Stored Murcko scaffold
- N(O[CH]c1nn(cc1)Cc2ccccc2)=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.
- SPB 07789#81420
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.452
- 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
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 69.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 50.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 69.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
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
- 28.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- 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 07780