Molecule card · MolClass #5566
13676-54-5
13676-54-5: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- S 12770Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 5566
- InChIKey
- XQUPVDVFXZDTLT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N1c2ccc(cc2)Cc3ccc(cc3)N4C(=O)C=CC4(=O)
- Standard InChI
- InChI=1S/C21H14N2O4/c24-18-9-10-19(25)22(18)16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-20(26)11-12-21(23)27/h1-12H,13H2
- Stored Murcko scaffold
- c1ccn(c1)-c2ccc(cc2)Cc3ccc(cc3)-n4cccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.008
- 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
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 78.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
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
- 29.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 13676-54-5
Ames Categorization
Dataset #6 · 13676-54-5
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 12770