Molecule card · MolClass #48578
4256931
4256931: 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
- 4256931Mitochondrial Fusion · compound_name
- MolClass ID
- 48578
- InChIKey
- NVSJUYNCZWCLQC-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(N)nc(n1)Oc2ccc(nn2)OCCOc3ccccc3
- Standard InChI
- InChI=1S/C17H19N7O3/c1-2-19-16-20-15(18)21-17(22-16)27-14-9-8-13(23-24-14)26-11-10-25-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H3,18,19,20,21,22)
- Stored Murcko scaffold
- n1nc(OCCOc2ccccc2)ccc1Oc3ncncn3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.832
- 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 · 4256931