Structure of molecule 41981

Molecule card · MolClass #41981

858332

858332: 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
858332Mitochondrial Fusion · compound_name
MolClass ID
41981
InChIKey
HBPDKDSFLXWOAE-UHFFFAOYSA-N
Canonical SMILES
CNC(=O)N(C)c1nnc(C(C)(C)C)s1
Standard InChI
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
Stored Murcko scaffold
n1ncsc1

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.

View all molecules with this scaffold →

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
86.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
228.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.315
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
Outside domain
Scaffold similarity
46.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
84.9%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
85.9%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
22.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
73.0%
Applicability domain
Outside domain
Scaffold similarity
27.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
98.5%
Applicability domain
Outside domain
Scaffold similarity
15.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
74.1%
Applicability domain
Outside domain
Scaffold similarity
20.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
87.0%
Applicability domain
Outside domain
Scaffold similarity
44.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
85.3%
Applicability domain
Outside domain
Scaffold similarity
29.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.7%
Applicability domain
Outside domain
Scaffold similarity
16.3%

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
13.6%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
94.6%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 858332