Structure of molecule 15421

Molecule card · MolClass #15421

1616457

1616457: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
3715928Mitochondrial Fusion · compound_name
MolClass ID
15421
InChIKey
MKILHWOJDFVJNQ-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(=O)C=C(C1)NCC(=O)O)
Standard InChI
InChI=1S/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3,11H,4-6H2,1-2H3,(H,13,14)
Stored Murcko scaffold
C=1[CH]CCCC1

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
66.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
197.231 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.437
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
94.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
94.3%
Applicability domain
In domain
Scaffold similarity
93.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.4%
Applicability domain
In domain
Scaffold similarity
63.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
93.8%
Applicability domain
Outside domain
Scaffold similarity
47.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
In domain
Scaffold similarity
70.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
83.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
56.7%
Applicability domain
Outside domain
Scaffold similarity
40.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
67.0%
Applicability domain
Outside domain
Scaffold similarity
49.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.0%
Applicability domain
In domain
Scaffold similarity
94.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
95.4%
Applicability domain
In domain
Scaffold similarity
85.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
94.3%
Applicability domain
In domain
Scaffold similarity
51.8%

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
31.8%

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
64.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 1616457

  • Mitochondrial Fusion

    Dataset #19 · 3715928