Molecule card · MolClass #45508
24812497
24812497: 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
- 24812497Mitochondrial Fusion · compound_name
- MolClass ID
- 45508
- InChIKey
- NMFAHOKVZJFMHP-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC1(CCN(CC1)Cc2ccccc2)Oc4ccccc34
- Standard InChI
- InChI=1S/C19H20N2O2/c22-18-16-8-4-5-9-17(16)23-19(20-18)10-12-21(13-11-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,22)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC13CCN(Cc4ccccc4)CC3
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.369
- 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
- 92.8%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 59.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 78.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 68.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24812497