Molecule card · MolClass #50291
17516708
17516708: 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
- 17516708Mitochondrial Fusion · compound_name
- MolClass ID
- 50291
- InChIKey
- VCKSZZUSBYOEKT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)NC(Nc2ccc(C)c(c2)S(=O)(=O)N3CCCCCC3)=S
- Standard InChI
- InChI=1S/C23H31N3O2S2/c1-17(2)19-9-12-20(13-10-19)24-23(29)25-21-11-8-18(3)22(16-21)30(27,28)26-14-6-4-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,24,25,29)
- Stored Murcko scaffold
- S(c1cccc(c1)N[CH]Nc2ccccc2)N3CCCCCC3
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
- 5
- 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
- 101.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.644 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.198
- 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 · 17516708