Molecule card · MolClass #38717
24780445
24780445: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24780445Mitochondrial Fusion · compound_name
- MolClass ID
- 38717
- InChIKey
- JVWJNOYQMUMDDU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc4c(ccc3=NC2(CCCCC2)N=c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H20N4O3/c1-26-14-7-5-13(6-8-14)20-18-16(23(24)25)10-9-15-17(18)22-19(21-15)11-3-2-4-12-19/h5-10,20H,2-4,11-12H2,1H3
- Stored Murcko scaffold
- N1=c2cccc(Nc3ccccc3)c2=NC14CCCCC4
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.
- 17403549#26241
- 17412632#38121
- [O-][N+](=O)c1ccc2=NC3(CCCCC3)N=c2c1Nc1ccccc1OC#151226
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.109
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24780445