Molecule card · MolClass #49975
22410050
22410050: 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
- 22410050Mitochondrial Fusion · compound_name
- MolClass ID
- 49975
- InChIKey
- ULIKPOUUZVBUAI-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c(N)c4(N=Nc2ccc3ccccc3(c2))
- Standard InChI
- InChI=1S/C20H17N5/c1-14-19(20(21)25(24-14)18-9-3-2-4-10-18)23-22-17-12-11-15-7-5-6-8-16(15)13-17/h2-13H,21H2,1H3
- Stored Murcko scaffold
- N(=Nc1ccc2ccccc2c1)c3cnn(c3)-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.
No other molecules currently have this stored scaffold.
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
- 68.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.728
- 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 · 22410050