Structure of molecule 154812

Molecule card · MolClass #154812

COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1

COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)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
154812
InChIKey
GJUZWIXEONOYKJ-UHFFFAOYSA-N
Canonical SMILES
S=C(NC=1C=CC=CC1OC)NCCC2=CC=C(OC)C(OC)=C2
Standard InChI
InChI=1S/C18H22N2O3S/c1-21-15-7-5-4-6-14(15)20-18(24)19-11-10-13-8-9-16(22-2)17(12-13)23-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,24)
Stored Murcko scaffold
c1ccc(cc1)N[CH]NCCc2ccccc2

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
2
CDK 2.12 · 2026-10-31
Hydrogen bond donors
2
CDK 2.12 · 2026-10-31
Rotatable bonds
9
CDK 2.12 · 2026-10-31
Topological polar surface area
83.84 Ų
CDK 2.12 · 2026-10-31
Molecular weight
346.446 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.036
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
94.8%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
73.6%
Applicability domain
In domain
Scaffold similarity
68.2%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
61.1%
Applicability domain
In domain
Scaffold similarity
86.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
72.9%
Applicability domain
In domain
Scaffold similarity
64.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
54.4%
Applicability domain
In domain
Scaffold similarity
58.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
70.6%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
In domain
Scaffold similarity
53.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
65.5%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
77.9%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
90.3%
Applicability domain
Outside domain
Scaffold similarity
43.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
90.2%
Applicability domain
In domain
Scaffold similarity
55.7%

Recorded

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
57.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
61.5%
Applicability domain
In domain
Scaffold similarity
51.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
63.0%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
79.2%
Applicability domain
In domain
Scaffold similarity
59.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
92.7%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
91.1%
Applicability domain
In domain
Scaffold similarity
52.1%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
31.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.6%
Applicability domain
In domain
Scaffold similarity
57.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.