Molecule card · MolClass #7649
146795-38-2
146795-38-2: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- DFP 00056Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 7649
- InChIKey
- XCYJFGVTQZQYBP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)Cl)c2cc([N+](=O)[O-])sc2
- Standard InChI
- InChI=1S/C11H7ClN2O3S/c12-8-1-3-9(4-2-8)13-11(15)7-5-10(14(16)17)18-6-7/h1-6H,(H,13,15)
- Stored Murcko scaffold
- s1ccc(c1)[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.
- 146795-42-8#7524
- 146795-43-9#7573
- 146795-44-0#7684
- 146795-39-3#7741
- 146795-37-1#7746
- 146795-45-1#7777
- 146795-46-2#7887
- 146795-30-4#8199
- 146795-31-5#8305
- 146795-26-8#8369
- 146795-32-6#8410
- 146795-27-9#8484
- 146818-20-4#8493
- 146795-33-7#8518
- 146795-28-0#8565
- 146795-34-8#8609
- 146795-40-6#8646
- 146795-29-1#8678
- 146795-35-9#8709
- 146795-41-7#8744
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.704 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.857
- 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
- 76.3%
- Applicability domain
- In domain
- Scaffold similarity
- 64.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 85.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 84.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 82.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 58.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
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
- 44.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Ames Categorization
Dataset #6 · 146795-38-2
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DFP 00056