Molecule card · MolClass #52001
7972728
7972728: 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
- 7972728Mitochondrial Fusion · compound_name
- MolClass ID
- 52001
- InChIKey
- PPEALPPPINMQNJ-RPPGKUMJSA-N
- Canonical SMILES
- Cc2cc(C=Nn1cnnc1)c(C)n2c3ccc(cc3)OCc4ccc(F)cc4
- Standard InChI
- InChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)21-7-9-22(10-8-21)29-13-18-3-5-20(23)6-4-18/h3-12,14-15H,13H2,1-2H3/b26-12+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccn(c2)-c3ccc(OCc4ccccc4)cc3)c1
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.
- 14739287#51525
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.82
- 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 · 7972728