Molecule card · MolClass #154587
[O-][N+](=O)c1cc(ccc1Sc1ccc(Cl)cc1)C(F)(F)F
[O-][N+](=O)c1cc(ccc1Sc1ccc(Cl)cc1)C(F)(F)F: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 154587
- InChIKey
- ZUYDWYRPRVMBLC-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C1=CC(=CC=C1SC2=CC=C(Cl)C=C2)C(F)(F)F
- Standard InChI
- InChI=1S/C13H7ClF3NO2S/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H
- Stored Murcko scaffold
- S(c1ccccc1)c2ccccc2
Registry normalization: IMPORTED_CDK_2_12. 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.
- Dapsone#1372
- 77-46-3#2682
- 1135-14-4#2695
- 80-07-9#2704
- 21229-99-2#2795
- 844-26-8#2937
- 97-18-7#3017
- 116505-02-3#3221
- 96-69-5#4351
- 130040-14-1#4845
- 54818-87-0#5294
- 139-65-1#5434
- 565-20-8#5630
- 116-29-0#5691
- 83504-80-7#6087
- 97-24-5#6125
- 80-09-1#6430
- 4568-36-9#7097
- 101-59-7#8142
- 952-97-6#8313
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 4
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 68.44 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 333.715 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 5.656
- CDK 2.12 · 2026-10-31
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 67.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 90.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 91.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 96.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 93.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 93.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 50.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 65.2%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
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
- 38.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.