Structure of molecule 1562

Molecule card · MolClass #1562

Acetylsalicylsalicylic acid

Acetylsalicylsalicylic acid: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

4 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Acetylsalicylsalicylic acidFlucanozole Synergizer · compound_name
DIPLOSALSALATECompound accumulation in C. elegans · compound_name
MolClass ID
1562
InChIKey
DDSFKIFGAPZBSR-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Oc2ccccc2(C(=O)Oc1ccccc1(C(=O)O))
Standard InChI
InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)
Stored Murcko scaffold
O([CH]c1ccccc1)c2ccccc2

Registry normalization: MIGRATED_RAW. 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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
89.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.263 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.924
CDK 2.12 · 2026-08-19

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
73.7%
Applicability domain
In domain
Scaffold similarity
94.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
84.7%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
65.2%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
68.3%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
90.9%
Applicability domain
In domain
Scaffold similarity
50.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
87.7%
Applicability domain
In domain
Scaffold similarity
81.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
57.6%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
94.0%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
86.3%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
50.1%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
53.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Acetylsalicylsalicylic acid

  • Compound accumulation in C. elegans

    Dataset #4 · -8.64065218041196

  • Toxicity Benchmark

    Dataset #5 · 530-75-6

  • Ames Categorization

    Dataset #6 · 530-75-6