Molecule card · MolClass #52288
865945
865945: 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
- 865945Mitochondrial Fusion · compound_name
- MolClass ID
- 52288
- InChIKey
- NRYUZDWKDIXETJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N4CCN(CCNC(=O)c3nnc(Cc2c(F)cccc2Cl)o3)CC4
- Standard InChI
- InChI=1S/C23H25ClFN5O3/c1-32-17-7-5-16(6-8-17)30-13-11-29(12-14-30)10-9-26-22(31)23-28-27-21(33-23)15-18-19(24)3-2-4-20(18)25/h2-8H,9-15H2,1H3,(H,26,31)
- Stored Murcko scaffold
- n1nc(oc1[CH]NCCN2CCN(c3ccccc3)CC2)Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.929 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 865945