Molecule card · MolClass #45890
24815485
24815485: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24815485Mitochondrial Fusion · compound_name
- MolClass ID
- 45890
- InChIKey
- CLKIYIWKKBDFBS-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(=C(O)c1ccccc12)c3ccccc3
- Standard InChI
- InChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)15(18)14(16(17)19)11-7-3-2-4-8-11/h2-10,18H,1H3
- Stored Murcko scaffold
- n1cc(cc2ccccc12)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.162
- 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
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 89.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 85.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 85.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 58.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 53.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 58.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
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
- 36.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24815485