Molecule card · MolClass #50591
17507293
17507293: 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
- 17507293Mitochondrial Fusion · compound_name
- MolClass ID
- 50591
- InChIKey
- GWIJYWJYUASNEM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC2(CCCCC2)c4nnnn4(c3c(C)cccc3(C))
- Standard InChI
- InChI=1S/C22H27N5/c1-16-10-12-19(13-11-16)23-22(14-5-4-6-15-22)21-24-25-26-27(21)20-17(2)8-7-9-18(20)3/h7-13,23H,4-6,14-15H2,1-3H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C3(Nc4ccccc4)CCCCC3
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.
- 17387385#29710
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.612
- 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 · 17507293