Molecule card · MolClass #50450
17512722
17512722: 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
- 17512722Mitochondrial Fusion · compound_name
- MolClass ID
- 50450
- InChIKey
- GYIQBKVNTUGWSU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)CSCCNC(Nc2ccccc2)=S
- Standard InChI
- InChI=1S/C18H22N2OS2/c1-2-21-17-10-8-15(9-11-17)14-23-13-12-19-18(22)20-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H2,19,20,22)
- Stored Murcko scaffold
- S(Cc1ccccc1)CCN[CH]Nc2ccccc2
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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.51
- 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 · 17512722