Structure of molecule 44034

Molecule card · MolClass #44034

7976411

7976411: 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
7976411Mitochondrial Fusion · compound_name
MolClass ID
44034
InChIKey
ZUYKDMHNQSQJCA-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(O)cc(O)c1C(=O)Cc2csc(C)n2
Standard InChI
InChI=1S/C13H13NO3S/c1-7-3-10(15)5-12(17)13(7)11(16)4-9-6-18-8(2)14-9/h3,5-6,15,17H,4H2,1-2H3
Stored Murcko scaffold
n1cscc1C[CH]c2ccccc2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
98.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.314 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.237
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
96.0%
Applicability domain
In domain
Scaffold similarity
64.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.9%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.9%
Applicability domain
Outside domain
Scaffold similarity
33.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
82.7%
Applicability domain
Outside domain
Scaffold similarity
34.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
81.9%
Applicability domain
Outside domain
Scaffold similarity
37.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
92.7%
Applicability domain
Outside domain
Scaffold similarity
31.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
61.5%
Applicability domain
Outside domain
Scaffold similarity
32.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
82.0%
Applicability domain
Outside domain
Scaffold similarity
37.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
78.4%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
96.0%
Applicability domain
Outside domain
Scaffold similarity
31.9%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.0%
Applicability domain
Outside domain
Scaffold similarity
30.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
Outside domain
Scaffold similarity
32.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 7976411