Molecule card · MolClass #41522
14745064
14745064: 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
- 14745064Mitochondrial Fusion · compound_name
- MolClass ID
- 41522
- InChIKey
- ZAWHIQHVPUEJQZ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(c3csc(Cc2nnc1CCCCCn12)n3)
- Standard InChI
- InChI=1S/C18H20N4OS/c1-23-15-8-5-4-7-13(15)14-12-24-18(19-14)11-17-21-20-16-9-3-2-6-10-22(16)17/h4-5,7-8,12H,2-3,6,9-11H2,1H3
- Stored Murcko scaffold
- n1nc2n(c1Cc3nc(cs3)-c4ccccc4)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.211
- 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 · 14745064