Molecule card · MolClass #155194

CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(N)=N)C(O)C1NC(N)=N.CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(N)=N)C(O)C1NC(N)=N.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O

CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(N)=N)C(O)C1NC(N)=N.CNC1…: 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: 155194
InChIKey: CZWJCQXZZJHHRH-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.N=C(N)NC1C(O)C(O)C(OC2OC(C)C(O)(CO)C2OC3OC(CO)C(O)C(O)C3NC)C(NC(=N)N)C1O.N=C(N)NC1C(O)C(O)C(OC2OC(C)C(O)(CO)C2OC3OC(CO)C(O)C(O)C3NC)C(NC(=N)N)C1O
Standard InChI: InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)
Stored Murcko scaffold: O1CCCCC1OC2CCOC2OC3CCCCC3.O1CCCCC1OC2CCOC2OC3CCCCC3

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.

CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)C=O)OC1C(O)C(O)C(NC(N)=N)C(O)C1NC(N)=N.CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)C=O)OC1C(O)C(O)C(NC(N)=N)C(O)C1NC(N)=N.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O#155269

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 50; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 36; CDK 2.12 · 2026-11-01
Rotatable bonds: 22; CDK 2.12 · 2026-11-01
Topological polar surface area: 918.12 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 1461.42 g/mol; CDK 2.12 · 2026-11-01
XLogP: -12.842; CDK 2.12 · 2026-11-01

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: 94.4%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.8%
Applicability domain: Outside domain
Scaffold similarity: 18.4%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 57.8%
Applicability domain: In domain
Scaffold similarity: 74.3%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 67.7%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 54.2%
Applicability domain: In domain
Scaffold similarity: 84.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 82.8%
Applicability domain: In domain
Scaffold similarity: 66.1%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 96.5%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-11-01

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: In domain
Scaffold similarity: 82.5%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 95.6%
Applicability domain: In domain
Scaffold similarity: 63.3%

Recorded 2026-11-01

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 88.3%
Applicability domain: Outside domain
Scaffold similarity: 27.7%

Recorded 2026-11-01

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: 62.0%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.4%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 67.2%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 53.5%
Applicability domain: In domain
Scaffold similarity: 80.3%

Recorded 2026-11-01

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: 48.5%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 93.0%
Applicability domain: In domain
Scaffold similarity: 80.6%

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: 82.0%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-11-01

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: 56.4%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.