Molecule card · MolClass #47637
4250021
4250021: 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
- 4250021Mitochondrial Fusion · compound_name
- MolClass ID
- 47637
- InChIKey
- VHTWQYDDWUZRJI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNc3nc2ccccc2n4nnnc34
- Standard InChI
- InChI=1S/C16H14N6/c1-11-6-8-12(9-7-11)10-17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,10H2,1H3,(H,17,18)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2n1)NCc4ccccc4
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.
- 14735615#28781
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.265
- 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 · 4250021