Structure of molecule 153546

Molecule card · MolClass #153546

CCOc1cc(Br)c(Br)c(C=C2SC(=S)N(CC=C)C2=O)c1O

CCOc1cc(Br)c(Br)c(C=C2SC(=S)N(CC=C)C2=O)c1O: 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
153546
InChIKey
SIITVDPJPGAVCX-UHFFFAOYSA-N
Canonical SMILES
O=C1C(SC(=S)N1CC=C)=CC=2C(Br)=C(Br)C=C(OCC)C2O
Standard InChI
InChI=1S/C15H13Br2NO3S2/c1-3-5-18-14(20)11(23-15(18)22)6-8-12(17)9(16)7-10(13(8)19)21-4-2/h3,6-7,19H,1,4-5H2,2H3
Stored Murcko scaffold
[N]1[CH]SC([CH]1)=Cc2ccccc2

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
3
CDK 2.12 · 2026-10-31
Hydrogen bond donors
1
CDK 2.12 · 2026-10-31
Rotatable bonds
5
CDK 2.12 · 2026-10-31
Topological polar surface area
107.16 Ų
CDK 2.12 · 2026-10-31
Molecular weight
479.208 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.739
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
99.5%
Applicability domain
In domain
Scaffold similarity
57.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
57.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
94.7%
Applicability domain
In domain
Scaffold similarity
79.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
69.3%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
66.0%
Applicability domain
Outside domain
Scaffold similarity
34.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.5%
Applicability domain
In domain
Scaffold similarity
56.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
63.1%
Applicability domain
Outside domain
Scaffold similarity
40.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
62.1%
Applicability domain
Outside domain
Scaffold similarity
38.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
85.0%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
75.9%
Applicability domain
In domain
Scaffold similarity
76.4%

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
35.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

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
43.3%

Recorded

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
43.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
76.0%
Applicability domain
Outside domain
Scaffold similarity
27.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
76.0%
Applicability domain
Outside domain
Scaffold similarity
38.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
57.2%
Applicability domain
Outside domain
Scaffold similarity
38.3%

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
33.8%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
87.8%
Applicability domain
Outside domain
Scaffold similarity
37.3%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
23.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
86.2%
Applicability domain
Outside domain
Scaffold similarity
42.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.