Molecule card · MolClass #48072
16953455
16953455: 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
- 16953455Mitochondrial Fusion · compound_name
- MolClass ID
- 48072
- InChIKey
- VCRLZNBGAQEQIJ-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)N=C(C(C(N)=O)C12(CCCCC1))SCc4cccc3ccccc34
- Standard InChI
- InChI=1S/C23H24N4OS/c24-13-18-20(25)27-22(19(21(26)28)23(18)11-4-1-5-12-23)29-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,19H,1,4-5,11-12,14,25H2,(H2,26,28)
- Stored Murcko scaffold
- N=1C=CC2(CC1SCc3cccc4ccccc43)CCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.14
- 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 · 16953455