Molecule card · MolClass #50058
22408360
22408360: 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
- 22408360Mitochondrial Fusion · compound_name
- MolClass ID
- 50058
- InChIKey
- DBWZSMKWALMPGA-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)CNC(Nc2ccc(cc2)Oc3ccccc3)=S
- Standard InChI
- InChI=1S/C20H24N2OS/c24-20(21-15-16-7-3-1-4-8-16)22-17-11-13-19(14-12-17)23-18-9-5-2-6-10-18/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H2,21,22,24)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)N[CH]NCC3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.617
- 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 · 22408360