Molecule card · MolClass #52434
855913
855913: 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
- 855913Mitochondrial Fusion · compound_name
- MolClass ID
- 52434
- InChIKey
- ZCNBZFRECRPCKU-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c5ccccc5(NC(N4(CCN1CCC(CC1)=C(c2ccc(F)cc2)c3ccc(F)cc3))=S)
- Standard InChI
- InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)=C3CCN(CC3)CCN4[CH]Nc5ccccc5[CH]4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.7
- 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 · 855913