Molecule card · MolClass #45259
865416
865416: 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
- 865416Mitochondrial Fusion · compound_name
- MolClass ID
- 45259
- InChIKey
- NGXPYAVHTWHOGY-HNNXBMFYSA-N
- Canonical SMILES
- NC(Cc1ccccc1)c4nnc3n4(nc(SCc2ccccc2)s3)
- Standard InChI
- InChI=1S/C18H17N5S2/c19-15(11-13-7-3-1-4-8-13)16-20-21-17-23(16)22-18(25-17)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12,19H2/t15-/m0/s1
- Stored Murcko scaffold
- n1nc(n2nc(sc12)SCc3ccccc3)CCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.465
- 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 · 865416