Molecule card · MolClass #51327
16953591
16953591: 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
- 16953591Mitochondrial Fusion · compound_name
- MolClass ID
- 51327
- InChIKey
- WKZRFTJVISLDLA-XDJHFCHBSA-N
- Canonical SMILES
- CC1CC(CC(C)(C)C1)=NNC(NCc2ccccc2)=S
- Standard InChI
- InChI=1S/C17H25N3S/c1-13-9-15(11-17(2,3)10-13)19-20-16(21)18-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H2,18,20,21)/b19-15+
- Stored Murcko scaffold
- N(N[CH]NCc1ccccc1)=C2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.332
- 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 · 16953591