Molecule card · MolClass #50392
17512835
17512835: 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
- 17512835Mitochondrial Fusion · compound_name
- MolClass ID
- 50392
- InChIKey
- MTECQOJMTXAEEX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nnc(c2ccccc2)c(n3)c4ccccc4
- Standard InChI
- InChI=1S/C22H17N3/c1-16-12-14-19(15-13-16)22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c(nc1-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.423
- 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 · 17512835