Molecule card · MolClass #154020
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(c(NC(=O)c3cccc(NC(=O)Nc4cccc(c4)C(=O)Nc4ccc(c5cc(cc(c45)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c3)ccc2S([O-])(=O)=O)c(c1)S([O-])(=O)=O
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(c(NC(=O)c3cccc(NC(=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
- 154020
- InChIKey
- FMQURVHYTBGYSQ-UHFFFAOYSA-H
- Canonical SMILES
- [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=CC=CC(=C4)C(=O)NC5=CC=C(C6=CC(=CC(=C56)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
- Standard InChI
- InChI=1S/C35H26N4O21S6.6Na/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60;;;;;;/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;/q;6*+1/p-6
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2N[CH]c3cccc(c3)N[CH]Nc4cccc([CH]Nc5cccc6ccccc65)c4
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.
- LOPAC 01097#741
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 25
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 16
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 492.81 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 1162.884 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- -1.48
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 84.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 61.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 93.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.6%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 96.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 81.6%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 69.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 62.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 59.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 69.7%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.9%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 74.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
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
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.