Structure of molecule 155181

Molecule card · MolClass #155181

O.O.[Na+].[O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(C)cc1

O.O.[Na+].[O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(C)cc1: 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
155181
InChIKey
QQILXENAYPUNEA-UHFFFAOYSA-M
Canonical SMILES
[Na+].O=C([O-])CC1=CC=C(C(=O)C2=CC=C(C=C2)C)N1C.O.O
Standard InChI
InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1
Stored Murcko scaffold
c1ccc(cc1)[CH]c2ccc[nH]2

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 · 2026-11-01
Hydrogen bond donors
2
CDK 2.12 · 2026-11-01
Rotatable bonds
4
CDK 2.12 · 2026-11-01
Topological polar surface area
62.13 Ų
CDK 2.12 · 2026-11-01
Molecular weight
315.297 g/mol
CDK 2.12 · 2026-11-01
XLogP
1.149
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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
93.6%
Applicability domain
Outside domain
Scaffold similarity
43.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
41.7%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
93.6%
Applicability domain
In domain
Scaffold similarity
82.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.9%
Applicability domain
In domain
Scaffold similarity
86.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.4%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
85.4%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
93.3%
Applicability domain
In domain
Scaffold similarity
58.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
68.6%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
69.2%
Applicability domain
In domain
Scaffold similarity
50.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
61.8%
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
74.5%
Applicability domain
Outside domain
Scaffold similarity
44.7%

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
60.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
58.0%
Applicability domain
Outside domain
Scaffold similarity
43.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
55.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
72.6%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
60.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
78.5%

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
32.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.