Molecule card · MolClass #151267
Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc21
Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc21: 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
- 151267
- InChIKey
- VXNXKGJSGMZXLZ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(N)C1=CC=C(C=C1)NC=2N=NC(C3=CC=C(C(=C3)S(=O)(=O)N)C)=C4C=CC=CC24
- Standard InChI
- InChI=1S/C21H19N5O4S2/c1-13-6-7-14(12-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-8-10-16(11-9-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3ccccc3c1Nc4ccccc4
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
- 9
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 174.89 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 469.54 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 2.319
- 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
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 85.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 82.1%
- Applicability domain
- In domain
- Scaffold similarity
- 69.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 89.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 87.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
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
- 42.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
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
- 36.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
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
- 30.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.