Structure of molecule 3583

Molecule card · MolClass #3583

518-47-8

518-47-8: 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
3583
InChIKey
GNBHRKFJIUUOQI-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc5c(c1)Oc2cc(O)ccc2C45(OC(=O)c3ccccc34)
Standard InChI
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
Stored Murcko scaffold
O1[CH]c2ccccc2C13c4ccccc4Oc5ccccc53

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
75.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.307 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.835
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
81.0%
Applicability domain
In domain
Scaffold similarity
54.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.1%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
65.2%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
67.4%
Applicability domain
Outside domain
Scaffold similarity
33.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.5%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
91.9%
Applicability domain
Outside domain
Scaffold similarity
41.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
66.3%
Applicability domain
Outside domain
Scaffold similarity
39.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
64.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.8%
Applicability domain
In domain
Scaffold similarity
65.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.7%
Applicability domain
In domain
Scaffold similarity
50.5%

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
Outside domain
Scaffold similarity
27.7%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
66.0%
Applicability domain
Outside domain
Scaffold similarity
45.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 518-47-8

  • Ames Categorization

    Dataset #6 · 518-47-8