Molecule card · MolClass #52510
845122
845122: 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
- 845122Mitochondrial Fusion · compound_name
- MolClass ID
- 52510
- InChIKey
- PKCNPABXYDNWKF-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)n5nnnc5(C(c2ccc(cc2)Cl)N(Cc3cccnc3)Cc4ccco4)
- Standard InChI
- InChI=1S/C25H27ClN6O/c26-21-12-10-20(11-13-21)24(25-28-29-30-32(25)22-7-2-1-3-8-22)31(18-23-9-5-15-33-23)17-19-6-4-14-27-16-19/h4-6,9-16,22,24H,1-3,7-8,17-18H2
- Stored Murcko scaffold
- n1nc(n(n1)C2CCCCC2)C(c3ccccc3)N(Cc4occc4)Cc5cnccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.975 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.861
- 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 · 845122