Molecule card · MolClass #49978
22409655
22409655: 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
- 22409655Mitochondrial Fusion · compound_name
- MolClass ID
- 49978
- InChIKey
- VEUBQPUOJHJVAV-VZUCSPMQSA-N
- Canonical SMILES
- CCC1CSC(=N1)Nc2ccc(cc2)C(=O)C=Cc3ccc(OC)c(c3)OC
- Standard InChI
- InChI=1S/C22H24N2O3S/c1-4-17-14-28-22(23-17)24-18-9-7-16(8-10-18)19(25)11-5-15-6-12-20(26-2)21(13-15)27-3/h5-13,17H,4,14H2,1-3H3,(H,23,24)/b11-5+
- Stored Murcko scaffold
- N1=C(SCC1)Nc2ccc([CH]C=Cc3ccccc3)cc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.259
- 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 · 22409655