Molecule card · MolClass #43317
4257259
4257259: 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
- 4257259Mitochondrial Fusion · compound_name
- MolClass ID
- 43317
- InChIKey
- RMMKZBLTXUBAKJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccco1)c2nc3ncccn3(n2)
- Standard InChI
- InChI=1S/C11H9N5O2/c17-10(13-7-8-3-1-6-18-8)9-14-11-12-4-2-5-16(11)15-9/h1-6H,7H2,(H,13,17)
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]NCc3occc3
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
- 5
- 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
- 85.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.182
- 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 · 4257259