Structure of molecule 23935

Molecule card · MolClass #23935

HMDB00562

HMDB00562: 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
HMDB00562Metabolite Likeness · compound_name
MolClass ID
23935
InChIKey
DDRJAANPRJIHGJ-UHFFFAOYSA-N
Canonical SMILES
CN1CC(=O)NC1(=N)
Standard InChI
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Stored Murcko scaffold
[CH]1N[CH]CN1

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
56.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
113.118 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.033
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
84.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
53.9%
Applicability domain
In domain
Scaffold similarity
68.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
73.9%
Applicability domain
In domain
Scaffold similarity
63.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
97.4%
Applicability domain
Outside domain
Scaffold similarity
33.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
97.4%
Applicability domain
In domain
Scaffold similarity
63.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
78.4%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
83.0%
Applicability domain
Outside domain
Scaffold similarity
45.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
84.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
68.8%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
97.0%
Applicability domain
Outside domain
Scaffold similarity
28.2%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
26.5%

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
49.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Metabolite Likeness

    Dataset #15 · HMDB00562