Molecule card · MolClass #51017
17412232
17412232: 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
- 17412232Mitochondrial Fusion · compound_name
- MolClass ID
- 51017
- InChIKey
- DPRZPFSJZVJQFS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCCNC(Nc3cccc2ccccc23)=S
- Standard InChI
- InChI=1S/C20H20N2O2S/c1-23-16-9-11-17(12-10-16)24-14-13-21-20(25)22-19-8-4-6-15-5-2-3-7-18(15)19/h2-12H,13-14H2,1H3,(H2,21,22,25)
- Stored Murcko scaffold
- O(c1ccccc1)CCN[CH]Nc2cccc3ccccc32
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.
- 17412573#51018
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.599
- 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 · 17412232