Molecule card · MolClass #153604

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5C)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)c2c(c1)S([O-])(=O)=O)S([O-])(=O)=O

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(ccc(NC(=O)c3ccc(C)c(N…: 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: 153604
InChIKey: VAPNKLKDKUDFHK-UHFFFAOYSA-H
Canonical SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)C(=O)NC2=CC(=CC=C2C)C(=O)NC3=CC=C(C4=CC(=CC(=C34)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC5=CC=CC(=C5)C(=O)NC6=CC(=CC=C6C)C(=O)NC7=CC=C(C8=CC(=CC(=C78)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Standard InChI: InChI=1S/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6
Stored Murcko scaffold: c1ccc2c(c1)cccc2N[CH]c3cccc(c3)N[CH]c4cccc(c4)N[CH]Nc5cccc([CH]Nc6cccc([CH]Nc7cccc8ccccc87)c6)c5

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 00073#1100
103190607#25398

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 29; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 6; CDK 2.12 · 2026-10-31
Rotatable bonds: 22; CDK 2.12 · 2026-10-31
Topological polar surface area: 551.01 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 1429.179 g/mol; CDK 2.12 · 2026-10-31
XLogP: 0.914; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 61.1%
Applicability domain: In domain
Scaffold similarity: 65.5%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 60.0%
Applicability domain: In domain
Scaffold similarity: 62.3%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 93.3%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.6%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.7%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.9%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 63.9%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.6%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-11-01

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: 57.9%

Recorded 2026-11-01

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: 48.6%

Recorded 2026-11-01

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 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 80.6%
Applicability domain: In domain
Scaffold similarity: 72.1%

Recorded 2026-11-01

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: 63.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.9%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.3%
Applicability domain: In domain
Scaffold similarity: 61.6%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 74.3%
Applicability domain: In domain
Scaffold similarity: 61.4%

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: 46.8%

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: 88.8%
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: 62.3%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 70.3%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.