Molecule card · MolClass #41350
22404532
22404532: 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
- 22404532Mitochondrial Fusion · compound_name
- MolClass ID
- 41350
- InChIKey
- VKZLHRFERVFWBJ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)N3C(N)=C(C#N)C(c1ccsc1)C=2C(=O)CCCC=23
- Standard InChI
- InChI=1S/C16H18N4OS/c1-19(2)20-12-4-3-5-13(21)15(12)14(10-6-7-22-9-10)11(8-17)16(20)18/h6-7,9,14H,3-5,18H2,1-2H3
- Stored Murcko scaffold
- s1ccc(c1)C2C=CNC3=C2[CH]CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.064
- 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 · 22404532