Molecule card · MolClass #52289
865627
865627: 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
- 865627Mitochondrial Fusion · compound_name
- MolClass ID
- 52289
- InChIKey
- ORPBHPCDRSTPAS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c4cc(N1CCN(CC1)c2ccccn2)n5nc(C)c(c3ccccc3)c5(n4)
- Standard InChI
- InChI=1S/C25H28N6/c1-18(2)21-17-23(30-15-13-29(14-16-30)22-11-7-8-12-26-22)31-25(27-21)24(19(3)28-31)20-9-5-4-6-10-20/h4-12,17-18H,13-16H2,1-3H3
- Stored Murcko scaffold
- n1ccccc1N2CCN(c3ccnc4c(cnn43)-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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.903
- 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 · 865627