Molecule card · MolClass #52238
3716152
3716152: 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
- 3716152Mitochondrial Fusion · compound_name
- MolClass ID
- 52238
- InChIKey
- HOSFWXIHCJNZNM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn2c(nnc2SCc3cn4cccnc4(n3))c5ccco5
- Standard InChI
- InChI=1S/C20H16N6OS/c1-2-6-15(7-3-1)12-26-18(17-8-4-11-27-17)23-24-20(26)28-14-16-13-25-10-5-9-21-19(25)22-16/h1-11,13H,12,14H2
- Stored Murcko scaffold
- n1nc(-c2occc2)n(c1SCc3nc4ncccn4c3)Cc5ccccc5
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
- 4
- 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
- 99.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.247
- 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 · 3716152