Molecule card · MolClass #49797
24781489
24781489: 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
- 24781489Mitochondrial Fusion · compound_name
- MolClass ID
- 49797
- InChIKey
- GQYOFTMNGJXJKO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n4cc(CN2CCN(CC2)Cc3nccn3(C))c(n4)c5cccc(C)c5
- Standard InChI
- InChI=1S/C27H32N6/c1-21-7-9-25(10-8-21)33-19-24(27(29-33)23-6-4-5-22(2)17-23)18-31-13-15-32(16-14-31)20-26-28-11-12-30(26)3/h4-12,17,19H,13-16,18,20H2,1-3H3
- Stored Murcko scaffold
- n1cc[nH]c1CN2CCN(Cc3cn(nc3-c4ccccc4)-c5ccccc5)CC2
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.
- 24799493#49470
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.208
- 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 · 24781489