Molecule card · MolClass #50332
17516093
17516093: 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
- 17516093Mitochondrial Fusion · compound_name
- MolClass ID
- 50332
- InChIKey
- XMGULROVIHQOQR-FYWRMAATSA-N
- Canonical SMILES
- CC(=CC(Nc1ccccc1)=S)Nc2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C20H18N2S/c1-15(13-20(23)22-18-9-3-2-4-10-18)21-19-12-11-16-7-5-6-8-17(16)14-19/h2-14,21H,1H3,(H,22,23)/b15-13+
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C=CNc2ccc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.864
- 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 · 17516093