Structure of molecule 2157

Molecule card · MolClass #2157

DIHYDRO-OBLIQUIN

DIHYDRO-OBLIQUIN: 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

Imported compound names
DIHYDRO-OBLIQUINCompound accumulation in C. elegans · compound_name
MolClass ID
2157
InChIKey
IZXSTWMUJGTAMI-UHFFFAOYSA-N
Canonical SMILES
CC(C)C1COc2cc3OC(=O)C=Cc3(cc2(O1))
Standard InChI
InChI=1S/C14H14O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,8,13H,7H2,1-2H3
Stored Murcko scaffold
O1[CH]C=Cc2cc3OCCOc3cc12

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
44.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
246.259 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.241
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
89.3%
Applicability domain
In domain
Scaffold similarity
61.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.1%
Applicability domain
Outside domain
Scaffold similarity
43.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
In domain
Scaffold similarity
51.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
62.9%
Applicability domain
Outside domain
Scaffold similarity
47.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
60.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
37.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
28.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
84.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
74.6%
Applicability domain
In domain
Scaffold similarity
57.1%

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
70.1%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
39.7%

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
43.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -16.3107531106473