Molecule card · MolClass #153805

OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.C1CCN(CC1)Cc1cccc(OCCCNc2sc3ccccc3n2)c1

OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.C1CCN(CC1)Cc1cccc(OCCCNc2sc3ccccc3n2)c1: 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: 153805
InChIKey: IECBEVAUEBZJCF-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.N1=C(SC=2C=CC=CC12)NCCCOC3=CC=CC(=C3)CN4CCCCC4
Standard InChI: InChI=1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold: n1c(sc2ccccc12)NCCCOc3cccc(c3)CN4CCCCC4

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 00477#1161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 5; CDK 2.12 · 2026-10-31
Rotatable bonds: 12; CDK 2.12 · 2026-10-31
Topological polar surface area: 214.83 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 613.681 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.445; 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: 56.2%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 56.9%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 66.5%
Applicability domain: In domain
Scaffold similarity: 63.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 67.4%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.2%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 61.2%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.9%
Applicability domain: In domain
Scaffold similarity: 50.0%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

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

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: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 60.8%
Applicability domain: In domain
Scaffold similarity: 68.1%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 72.9%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-10-31

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: 32.5%

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: 68.4%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

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: 26.1%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.