Structure of molecule 155365

Molecule card · MolClass #155365

CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.OC(=O)C=CC(O)=O

CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.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
155365
InChIKey
IWDBEHWZGDSFHR-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C=CC(=O)O.S1C=2C=CC=CC2CC(C3=CC(SC)=CC=C13)N4CCN(C)CC4
Standard InChI
InChI=1S/C20H24N2S2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
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
6
CDK 2.12 · 2026-11-01
Hydrogen bond donors
2
CDK 2.12 · 2026-11-01
Rotatable bonds
4
CDK 2.12 · 2026-11-01
Topological polar surface area
131.68 Ų
CDK 2.12 · 2026-11-01
Molecular weight
472.623 g/mol
CDK 2.12 · 2026-11-01
XLogP
3.886
CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
97.3%
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
91.8%
Applicability domain
Outside domain
Scaffold similarity
39.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
56.1%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
67.8%
Applicability domain
In domain
Scaffold similarity
50.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
86.0%
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
85.0%
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
72.9%
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
85.2%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.2%
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
83.4%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

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
99.9%
Applicability domain
Outside domain
Scaffold similarity
35.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
77.8%
Applicability domain
In domain
Scaffold similarity
53.0%

Recorded

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
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

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

inactive

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

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
64.3%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.