Molecule card · MolClass #44647
24814104
24814104: 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
- 24814104Mitochondrial Fusion · compound_name
- MolClass ID
- 44647
- InChIKey
- DXPHVMRYYSCEDF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cn1)NC(=O)Cn2nc(C)c(c2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H15N5O4/c1-8-13(18(20)21)9(2)17(16-8)7-11(19)15-10-4-5-12(22-3)14-6-10/h4-6H,7H2,1-3H3,(H,15,19)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]Cn2nccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.36
- 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 · 24814104