Molecule card · MolClass #52470
850668
850668: 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
- 850668Mitochondrial Fusion · compound_name
- MolClass ID
- 52470
- InChIKey
- WSVRWFTWKYMRFZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCN(C1)C(=O)CSc4nnc(c2cccnc2)n4(C3CCCCC3)
- Standard InChI
- InChI=1S/C21H29N5OS/c1-16-7-6-12-25(14-16)19(27)15-28-21-24-23-20(17-8-5-11-22-13-17)26(21)18-9-3-2-4-10-18/h5,8,11,13,16,18H,2-4,6-7,9-10,12,14-15H2,1H3
- Stored Murcko scaffold
- n1nc(-c2cnccc2)n(c1SC[CH]N3CCCCC3)C4CCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.844
- 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 · 850668