Molecule card · MolClass #42028
26719680
26719680: 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
- 26719680Mitochondrial Fusion · compound_name
- MolClass ID
- 42028
- InChIKey
- VHVPQPYKVGDNFY-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N7N=CN(c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)OCC5COC(Cn4cncn4)(O5)c6ccc(cc6Cl)Cl)C7(=O)
- Standard InChI
- InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
- Stored Murcko scaffold
- n1ncn(c1)-c2ccc(cc2)N3CCN(c4ccc(OCC5OC(OC5)(c6ccccc6)Cn7ncnc7)cc4)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.
- 103189607#25400
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 705.635 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.709
- 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
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 74.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 75.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 26719680