Molecule card · MolClass #151003
CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O
CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O: 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
- 151003
- InChIKey
- DDMQVXQAVRAZKW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=2C=CC=CC2C3=CC(=NC4=C(C=C(NC)C1=C43)S(=O)(=O)O)C
- Standard InChI
- InChI=1S/C18H14N2O4S/c1-9-7-12-10-5-3-4-6-11(10)18(21)16-13(19-2)8-14(25(22,23)24)17(20-9)15(12)16/h3-8,19H,1-2H3,(H,22,23,24)
- Stored Murcko scaffold
- n1ccc2c3ccccc3cc4cccc1c42
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 104.74 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 354.382 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 2.152
- CDK 2.12 · 2026-10-29
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
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 84.2%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 89.9%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.2%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.4%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 98.1%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 77.9%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 96.7%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 92.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 97.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 53.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.3%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 86.5%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 53.1%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.