Molecule card · MolClass #52519
844442
844442: 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
- 844442Mitochondrial Fusion · compound_name
- MolClass ID
- 52519
- InChIKey
- HRBPOADYIFWXJG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)N2CCC(CC2)C(=O)NCCc3ccc(F)cc3
- Standard InChI
- InChI=1S/C20H25FN4O/c1-14-13-15(2)24-20(23-14)25-11-8-17(9-12-25)19(26)22-10-7-16-3-5-18(21)6-4-16/h3-6,13,17H,7-12H2,1-2H3,(H,22,26)
- Stored Murcko scaffold
- n1cccnc1N2CCC([CH]NCCc3ccccc3)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.151
- 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 · 844442