Structure of molecule 2591

Molecule card · MolClass #2591

58-95-7

58-95-7: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
2591
InChIKey
ZAKOWWREFLAJOT-UHFFFAOYSA-N
Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCc2c(C)c(OC(C)=O)c(C)c(C)c2(O1))
Standard InChI
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
Stored Murcko scaffold
O1c2ccccc2CCC1

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
35.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
472.744 g/mol
CDK 2.12 · 2026-08-19
XLogP
11.622
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
70.6%
Applicability domain
In domain
Scaffold similarity
85.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
90.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
55.5%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
58.9%
Applicability domain
In domain
Scaffold similarity
69.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
86.2%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
56.5%
Applicability domain
Outside domain
Scaffold similarity
40.2%

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
69.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
97.5%
Applicability domain
In domain
Scaffold similarity
74.8%

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
83.0%

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
44.0%

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
73.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 58-95-7