Molecule card · MolClass #154015

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)C(=O)Nc3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)cc(c2)C(=O)Nc2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c(c1)S([O-])(=O)=O

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(NC(=O)c2cc…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 154015
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Canonical SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=C(C=C(C1)C(=O)NC2=CC=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC3=CC=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])NC=4C=C(C=C(C4)C(=O)NC5=CC=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=CC=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-]
Standard InChI: InChI=1S/C41H32N6O29S8.8Na/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76;;;;;;;;/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;;;/q;8*+1/p-8
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2cc([CH]Nc3ccccc3)cc(c2)N[CH]Nc4cc([CH]Nc5ccccc5)cc([CH]Nc6ccccc6)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 01088#795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 35; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 6; CDK 2.12 · 2026-10-31
Rotatable bonds: 24; CDK 2.12 · 2026-10-31
Topological polar surface area: 682.17 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 1505.101 g/mol; CDK 2.12 · 2026-10-31
XLogP: 0.266; 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: 97.1%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 77.7%
Applicability domain: In domain
Scaffold similarity: 61.0%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 60.0%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 90.4%
Applicability domain: In domain
Scaffold similarity: 52.7%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 73.9%
Applicability domain: In domain
Scaffold similarity: 56.4%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.9%
Applicability domain: In domain
Scaffold similarity: 57.9%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-31

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 59.2%

Recorded 2026-10-31

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: 46.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-31

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: 66.8%

Recorded 2026-10-31

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: 58.7%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 55.3%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 72.3%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-10-31

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 77.3%
Applicability domain: In domain
Scaffold similarity: 52.5%

Recorded 2026-10-31

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: 29.9%

Recorded 2026-10-31

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 72.2%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.