Molecule card · MolClass #52283
3711443
3711443: 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
- 3711443Mitochondrial Fusion · compound_name
- MolClass ID
- 52283
- InChIKey
- FMBYJURAMZMJQI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc2cc(C)nn2c3nc(C)cc(C)n3
- Standard InChI
- InChI=1S/C17H19N5/c1-11-5-7-15(8-6-11)20-16-10-14(4)21-22(16)17-18-12(2)9-13(3)19-17/h5-10,20H,1-4H3
- Stored Murcko scaffold
- n1cccnc1-n2nccc2Nc3ccccc3
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.
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
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.55
- 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 · 3711443