Molecule card · MolClass #52448
852927
852927: 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
- 852927Mitochondrial Fusion · compound_name
- MolClass ID
- 52448
- InChIKey
- XXXCMOWFMBLSBW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3)c4cc(ccc4(C))Cl
- Standard InChI
- InChI=1S/C23H30ClN5O/c1-16-4-5-20(24)15-21(16)27-10-12-28(13-11-27)22(30)19-6-8-29(9-7-19)23-25-17(2)14-18(3)26-23/h4-5,14-15,19H,6-13H2,1-3H3
- Stored Murcko scaffold
- n1cccnc1N2CCC([CH]N3CCN(c4ccccc4)CC3)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.
- 843985#52523
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.971 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.043
- 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 · 852927