Molecule card · MolClass #154066

COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(cccc32)N(C)C)CC1.OC(=O)C=CC(O)=O

COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(cccc32)N(C)C)CC1.OC(=O)C=CC(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: 154066
InChIKey: NMWGXMJVHMDGSA-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C=CC(=O)O.O=S(=O)(NCCCCN1CCN(C=2C=CC=CC2OC)CC1)C3=CC=CC=4C3=CC=CC4N(C)C
Standard InChI: InChI=1S/C27H36N4O3S.C4H4O4/c1-29(2)24-13-8-11-23-22(24)10-9-15-27(23)35(32,33)28-16-6-7-17-30-18-20-31(21-19-30)25-12-4-5-14-26(25)34-3;5-3(6)1-2-4(7)8/h4-5,8-15,28H,6-7,16-21H2,1-3H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold: S(NCCCCN1CCN(c2ccccc2)CC1)c3cccc4ccccc34

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 01204#967

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-31
Rotatable bonds: 12; CDK 2.12 · 2026-10-31
Topological polar surface area: 148.1 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 612.739 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.345; 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: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.7%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 96.1%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 64.9%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 67.4%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: In domain
Scaffold similarity: 61.1%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 58.7%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 94.1%
Applicability domain: In domain
Scaffold similarity: 62.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.5%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 96.1%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

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: In domain
Scaffold similarity: 55.1%

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: 61.7%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 83.5%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.4%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

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: In domain
Scaffold similarity: 55.7%

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: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

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: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 55.3%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.