Molecule card · MolClass #51125
17406794
17406794: 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
- 17406794Mitochondrial Fusion · compound_name
- MolClass ID
- 51125
- InChIKey
- MRYDXMIUFMHLSD-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nnc(nc2N3CCSCC3)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C19H17BrN4S/c20-16-8-6-15(7-9-16)18-21-19(24-10-12-25-13-11-24)17(22-23-18)14-4-2-1-3-5-14/h1-9H,10-13H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c(nc1-c3ccccc3)N4CCSCC4
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.
- 17406729#51124
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.573
- 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 · 17406794