Structure of molecule 153286

Molecule card · MolClass #153286

COc1ccc(NC(C)=O)cc1CNC(=O)CSc1nnc(n1c1ccccc1)c1ccc(C)cc1Cl

COc1ccc(NC(C)=O)cc1CNC(=O)CSc1nnc(n1c1ccccc1)c1ccc(C)cc1Cl: 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
153286
InChIKey
QEXIIPUEYSDBPF-UHFFFAOYSA-N
Canonical SMILES
O=C(NC1=CC=C(OC)C(=C1)CNC(=O)CSC2=NN=C(C=3C=CC(=CC3Cl)C)N2C=4C=CC=CC4)C
Standard InChI
InChI=1S/C27H26ClN5O3S/c1-17-9-11-22(23(28)13-17)26-31-32-27(33(26)21-7-5-4-6-8-21)37-16-25(35)29-15-19-14-20(30-18(2)34)10-12-24(19)36-3/h4-14H,15-16H2,1-3H3,(H,29,35)(H,30,34)
Stored Murcko scaffold
n1nc(-c2ccccc2)n(c1SC[CH]NCc3ccccc3)-c4ccccc4

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-10-31
Hydrogen bond donors
2
CDK 2.12 · 2026-10-31
Rotatable bonds
11
CDK 2.12 · 2026-10-31
Topological polar surface area
123.44 Ų
CDK 2.12 · 2026-10-31
Molecular weight
536.047 g/mol
CDK 2.12 · 2026-10-31
XLogP
6.469
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
91.6%
Applicability domain
Outside domain
Scaffold similarity
43.2%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
90.0%
Applicability domain
Outside domain
Scaffold similarity
46.0%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
52.5%
Applicability domain
In domain
Scaffold similarity
58.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
84.9%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
62.7%
Applicability domain
Outside domain
Scaffold similarity
31.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
88.9%
Applicability domain
Outside domain
Scaffold similarity
49.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
37.3%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
56.0%
Applicability domain
Outside domain
Scaffold similarity
30.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
61.9%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
75.4%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
23.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
94.4%
Applicability domain
In domain
Scaffold similarity
60.9%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
27.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.5%
Applicability domain
Outside domain
Scaffold similarity
27.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
28.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
86.7%
Applicability domain
Outside domain
Scaffold similarity
27.3%

Recorded

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
26.7%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
70.4%
Applicability domain
Outside domain
Scaffold similarity
22.9%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
94.8%
Applicability domain
Outside domain
Scaffold similarity
20.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
77.8%
Applicability domain
Outside domain
Scaffold similarity
26.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.