Structure of molecule 153828

Molecule card · MolClass #153828

CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.CS(O)(=O)=O

CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.CS(O)(=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
153828
InChIKey
CZMDZGZYKOGLJY-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(O)C.S1C=2C=CC=CC2CC(C3=CC(SC)=CC=C13)N4CCN(C)CC4
Standard InChI
InChI=1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
Stored Murcko scaffold
S1c2ccccc2CC(c3ccccc13)N4CCNCC4

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
5
CDK 2.12 · 2026-10-31
Hydrogen bond donors
1
CDK 2.12 · 2026-10-31
Rotatable bonds
2
CDK 2.12 · 2026-10-31
Topological polar surface area
119.83 Ų
CDK 2.12 · 2026-10-31
Molecular weight
452.658 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.465
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
35.4%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
35.8%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
92.4%
Applicability domain
In domain
Scaffold similarity
65.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
54.2%
Applicability domain
In domain
Scaffold similarity
53.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.2%
Applicability domain
Outside domain
Scaffold similarity
39.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
86.1%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
65.5%
Applicability domain
In domain
Scaffold similarity
50.7%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
53.8%
Applicability domain
In domain
Scaffold similarity
53.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.2%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
97.2%
Applicability domain
Outside domain
Scaffold similarity
37.0%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
87.5%
Applicability domain
Outside domain
Scaffold similarity
38.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.2%
Applicability domain
Outside domain
Scaffold similarity
37.8%

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
34.8%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
73.0%
Applicability domain
Outside domain
Scaffold similarity
43.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
76.4%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
62.0%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

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
33.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
80.6%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.