Molecule card · MolClass #51056
17412657
17412657: 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
- 17412657Mitochondrial Fusion · compound_name
- MolClass ID
- 51056
- InChIKey
- MJWWSXOBWDMJPJ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)NC(Nc2ccc(cc2)Oc3ccccc3)=S
- Standard InChI
- InChI=1S/C19H22N2OS/c23-19(20-15-7-3-1-4-8-15)21-16-11-13-18(14-12-16)22-17-9-5-2-6-10-17/h2,5-6,9-15H,1,3-4,7-8H2,(H2,20,21,23)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)N[CH]NC3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5
- 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 · 17412657