Structure of molecule 6082

Molecule card · MolClass #6082

24280-93-1

24280-93-1: 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
6082
InChIKey
HPNSFSBZBAHARI-UHFFFAOYSA-N
Canonical SMILES
COc1c(C)c2COC(=O)c2(c(O)c1(CC=C(C)CCC(=O)O))
Standard InChI
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
Stored Murcko scaffold
O1[CH]c2ccccc2C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
93.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.338 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.208
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
77.2%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.8%
Applicability domain
In domain
Scaffold similarity
77.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
74.5%
Applicability domain
In domain
Scaffold similarity
61.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
97.4%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
77.7%
Applicability domain
In domain
Scaffold similarity
56.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
57.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
45.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
76.0%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
92.0%
Applicability domain
In domain
Scaffold similarity
82.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
80.8%
Applicability domain
In domain
Scaffold similarity
82.3%

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
60.0%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.6%
Applicability domain
Outside domain
Scaffold similarity
33.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.1%
Applicability domain
Outside domain
Scaffold similarity
43.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 24280-93-1