Molecule card · MolClass #49388
24807792
24807792: 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
- 24807792Mitochondrial Fusion · compound_name
- MolClass ID
- 49388
- InChIKey
- HXIMYOURFIMZIK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccn1)C(=O)Nc2nc(cs2)C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C21H24N4O2S/c26-18(23-11-16-3-1-2-4-22-16)19(27)25-20-24-17(12-28-20)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11H2,(H,23,26)(H,24,25,27)
- Stored Murcko scaffold
- n1ccccc1CN[CH][CH]Nc2nc(cs2)C34CC5CC(CC(C5)C3)C4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.085
- 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
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 65.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 59.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
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
- 34.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 90.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
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
- 28.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 55.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24807792