Structure of molecule 7454

Molecule card · MolClass #7454

501-30-4

501-30-4: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
7454
InChIKey
BEJNERDRQOWKJM-UHFFFAOYSA-N
Canonical SMILES
OCC1=CC(=O)C(O)=CO1
Standard InChI
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Stored Murcko scaffold
O1C=C[CH]C=C1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
66.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
142.11 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.13
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

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
61.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
60.8%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
86.4%
Applicability domain
Outside domain
Scaffold similarity
26.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
97.4%
Applicability domain
Outside domain
Scaffold similarity
33.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
71.5%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
23.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
52.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
60.0%
Applicability domain
In domain
Scaffold similarity
73.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.4%
Applicability domain
Outside domain
Scaffold similarity
37.7%

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
Outside domain
Scaffold similarity
17.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 501-30-4

  • Ames Categorization

    Dataset #6 · 501-30-4