Molecule card · MolClass #42947
24824371
24824371: 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
- 24824371Mitochondrial Fusion · compound_name
- MolClass ID
- 42947
- InChIKey
- QIMUYHJVJOXFTG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3
- Standard InChI
- InChI=1S/C16H13N5O4/c1-25-13-5-3-12(4-6-13)19-16(22)11-2-7-14(15(8-11)21(23)24)20-10-17-9-18-20/h2-10H,1H3,(H,19,22)
- Stored Murcko scaffold
- n1cnn(c1)-c2ccc(cc2)[CH]Nc3ccccc3
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
- 339.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.084
- 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 · 24824371