Molecule card · MolClass #52369
860747
860747: 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
- 860747Mitochondrial Fusion · compound_name
- MolClass ID
- 52369
- InChIKey
- SBHWYXLDNBJAHX-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c4ncnc3c4(cnn3(Cc2ccc(cc2)Cl))
- Standard InChI
- InChI=1S/C18H20ClN5/c1-13-6-8-23(9-7-13)17-16-10-22-24(18(16)21-12-20-17)11-14-2-4-15(19)5-3-14/h2-5,10,12-13H,6-9,11H2,1H3
- Stored Murcko scaffold
- n1cnc(c2cnn(c12)Cc3ccccc3)N4CCCCC4
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.
- 4257824#52089
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.839 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.149
- 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 · 860747