Structure of molecule 2175

Molecule card · MolClass #2175

12a-HYDROXY-9-DEMETHYLMUNDUSERONE-8-CARBOXYLIC ACID

12a-HYDROXY-9-DEMETHYLMUNDUSERONE-8-CARBOXYLIC ACID: 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
12a-HYDROXY-9-DEMETHYLMUNDUSERONE-8-CARBOXYLIC ACIDCompound accumulation in C. elegans · compound_name
MolClass ID
2175
InChIKey
OCHPVPSALUKLOM-UHFFFAOYSA-N
Canonical SMILES
COc3cc4OCC2Oc1c(ccc(O)c1(C(=O)O))C(=O)C2(O)c4(cc3(OC))
Standard InChI
InChI=1S/C19H16O9/c1-25-12-5-9-11(6-13(12)26-2)27-7-14-19(9,24)17(21)8-3-4-10(20)15(18(22)23)16(8)28-14/h3-6,14,20,24H,7H2,1-2H3,(H,22,23)
Stored Murcko scaffold
O1c2ccccc2C3[CH]c4ccccc4OC3C1

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
131.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.326 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.604
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
66.0%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.6%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
64.4%
Applicability domain
In domain
Scaffold similarity
56.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
Outside domain
Scaffold similarity
36.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.5%
Applicability domain
In domain
Scaffold similarity
53.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
98.1%
Applicability domain
Outside domain
Scaffold similarity
38.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
67.3%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
70.0%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
57.8%

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
77.9%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
53.5%
Applicability domain
Outside domain
Scaffold similarity
38.5%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
61.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -11.4779898671272