Molecule card · MolClass #42654
3715510
3715510: 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
- 3715510Mitochondrial Fusion · compound_name
- MolClass ID
- 42654
- InChIKey
- GVQVMCQVJXPXOI-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nnc(o1)c3cn(nc3(c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C17H13N5O/c18-17-20-19-16(23-17)14-11-22(13-9-5-2-6-10-13)21-15(14)12-7-3-1-4-8-12/h1-11H,(H2,18,20)
- Stored Murcko scaffold
- n1nc(oc1)-c2cn(nc2-c3ccccc3)-c4ccccc4
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.
- 1516290#16954
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.484
- 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 · 3715510