Molecule card · MolClass #47347
4257394
4257394: 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
- 4257394Mitochondrial Fusion · compound_name
- MolClass ID
- 47347
- InChIKey
- RAVQCMLXRGYPDX-UHFFFAOYSA-N
- Canonical SMILES
- COc1nc(nc(n1)N2CCOCC2)Oc3ccc(O)nn3
- Standard InChI
- InChI=1S/C12H14N6O4/c1-20-11-13-10(18-4-6-21-7-5-18)14-12(15-11)22-9-3-2-8(19)16-17-9/h2-3H,4-7H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1nc(Oc2ncnc(n2)N3CCOCC3)ccc1
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
- 8
- 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
- 115.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.376
- 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 · 4257394