Molecule card · MolClass #49381
24808872
24808872: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24808872Mitochondrial Fusion · compound_namePHG 00963Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 49381
- InChIKey
- OLWCCEKHQIYEHU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3cccc4c(ccc(C(=O)N2(Cc1cccnc1))c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H11N3O4/c22-17-13-5-1-4-12-15(21(24)25)7-6-14(16(12)13)18(23)20(17)10-11-3-2-8-19-9-11/h1-9H,10H2
- Stored Murcko scaffold
- n1cccc(c1)CN2[CH]c3cccc4cccc([CH]2)c43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.75
- 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
active
- Model confidence
- 56.8%
- Applicability domain
- In domain
- Scaffold similarity
- 80.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 57.2%
- Applicability domain
- In domain
- Scaffold similarity
- 63.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 65.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 95.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
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
- 38.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24808872
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · PHG 00963