Molecule card · MolClass #45861
850582
850582: 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
- 850582Mitochondrial Fusion · compound_name
- MolClass ID
- 45861
- InChIKey
- VAIWHJBXUXCDIR-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)Oc1cc(O)ccc1C2c3cccs3
- Standard InChI
- InChI=1S/C14H10N2O2S/c15-7-10-13(12-2-1-5-19-12)9-4-3-8(17)6-11(9)18-14(10)16/h1-6,13,17H,16H2
- Stored Murcko scaffold
- O1C=CC(c2sccc2)c3ccccc13
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
- 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
- 107.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 850582