Molecule card · MolClass #49834
24779731
24779731: 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
- 24779731Mitochondrial Fusion · compound_name
- MolClass ID
- 49834
- InChIKey
- CYKOLZWTLFGEPE-OOOSNSGVSA-N
- Canonical SMILES
- OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4))c6csc7ccccc67
- Standard InChI
- InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2/t26-,33+/m0/s1
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3CCN([CH]C=4OC(OCc5ccccc5)CC(C4)c6csc7ccccc76)CC3
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
- 108.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 598.711 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.62
- 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 · 24779731