Structure of molecule 2198

Molecule card · MolClass #2198

TUBAIC ACID

TUBAIC 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
TUBAIC ACIDCompound accumulation in C. elegans · compound_name
MolClass ID
2198
InChIKey
CMXGHLJKXLIMAQ-UHFFFAOYSA-N
Canonical SMILES
C=C(C)C1Cc2c(O)c(ccc2(O1))C(=O)O
Standard InChI
InChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15)
Stored Murcko scaffold
O1c2ccccc2CC1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
66.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
220.222 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.99
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
98.4%
Applicability domain
In domain
Scaffold similarity
75.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.4%
Applicability domain
In domain
Scaffold similarity
85.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.4%
Applicability domain
In domain
Scaffold similarity
54.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
50.2%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
48.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
68.0%
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
75.0%
Applicability domain
In domain
Scaffold similarity
65.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
87.9%
Applicability domain
In domain
Scaffold similarity
67.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
97.2%
Applicability domain
In domain
Scaffold similarity
68.5%

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
48.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
95.7%
Applicability domain
In domain
Scaffold similarity
52.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -4.90147797343063