Molecule card · MolClass #151999

NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1.OCCS(O)(=O)=O.OCCS(O)(=O)=O

NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1.OCCS(O)(=O)=O.OCCS(O)(=O)=O: 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: 151999
InChIKey: YBVNFKZSMZGRAD-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(O)CCO.O=S(=O)(O)CCO.N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(=N)N)C=C1
Standard InChI: InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
Stored Murcko scaffold: O(c1ccccc1)CCCCCOc2ccccc2

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: 12; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 8; CDK 2.12 · 2026-10-30
Rotatable bonds: 14; CDK 2.12 · 2026-10-30
Topological polar surface area: 284.16 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 592.686 g/mol; CDK 2.12 · 2026-10-30
XLogP: 0.736; CDK 2.12 · 2026-10-30

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: 53.8%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.3%
Applicability domain: In domain
Scaffold similarity: 56.0%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 71.8%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 60.1%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 84.7%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 77.0%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 51.3%
Applicability domain: In domain
Scaffold similarity: 69.7%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 56.8%

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: 48.9%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 64.7%

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: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 77.1%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 94.3%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 53.9%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-10-30

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: 67.9%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 82.4%
Applicability domain: In domain
Scaffold similarity: 63.2%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.