Molecule card · MolClass #36540
856755
856755: 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
- 856755Mitochondrial Fusion · compound_name
- MolClass ID
- 36540
- InChIKey
- ZYBQITBKNGCUHV-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(Nc2ccccc12)c3cccs3
- Standard InChI
- InChI=1S/C12H10N2OS/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7,11,13H,(H,14,15)
- Stored Murcko scaffold
- s1cccc1C2N[CH]c3ccccc3N2
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.
- 33389-33-2#8420
- 3716751#36987
- [O-][N+](=O)c1sc(cc1)C1NC(=O)c2ccccc2N1C#154184
- CN1C(NC(=O)c2ccccc12)c1scc(Br)c1#154247
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.875
- 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 · 856755