Molecule card · MolClass #42572
847309
847309: 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
- 847309Mitochondrial Fusion · compound_name
- MolClass ID
- 42572
- InChIKey
- NPRKPMGGWYKYRS-UHFFFAOYSA-N
- Canonical SMILES
- CC1(OCCO1)c3ccc4noc(c2ccccc2)c4(c3)
- Standard InChI
- InChI=1S/C17H15NO3/c1-17(19-9-10-20-17)13-7-8-15-14(11-13)16(21-18-15)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
- Stored Murcko scaffold
- n1oc(-c2ccccc2)c3cc(ccc13)C4OCCO4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.023
- 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
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.4%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 51.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.2%
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
- 21.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 847309