Structure of molecule 2346

Molecule card · MolClass #2346

NALIDIXIC ACID

NALIDIXIC ACID: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

5 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
NALIDIXIC ACIDCompound accumulation in C. elegans · compound_name
NalidixicacidBlood Brain Barrier · compound_name
103163814Liver Toxcicity · compound_name
MolClass ID
2346
InChIKey
MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Canonical SMILES
CCN2C=C(C(=O)O)C(=O)c1ccc(C)nc12
Standard InChI
InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
Stored Murcko scaffold
n1cccc2[CH]C=CNc12

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
70.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
232.236 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.269
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
55.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.9%
Applicability domain
In domain
Scaffold similarity
63.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
53.9%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
51.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
61.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
62.0%
Applicability domain
Outside domain
Scaffold similarity
47.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
73.8%
Applicability domain
In domain
Scaffold similarity
63.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.2%
Applicability domain
In domain
Scaffold similarity
56.9%

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
31.7%

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
In domain
Scaffold similarity
56.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -0.0654343174420415

  • Toxicity Benchmark

    Dataset #5 · 389-08-2

  • Blood Brain Barrier

    Dataset #7 · Nalidixicacid

  • Liver Toxcicity

    Dataset #17 · 103163814

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM49