Molecule card · MolClass #47668
4255340
4255340: 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
- 4255340Mitochondrial Fusion · compound_name
- MolClass ID
- 47668
- InChIKey
- WTBQXBSRBGMOFA-BSYVCWPDSA-N
- Canonical SMILES
- CCOC(=O)CSC=3N=C(C)C(=C(O)OCc1ccccc1)C(c2ccco2)C=3(C#N)
- Standard InChI
- InChI=1S/C23H22N2O5S/c1-3-28-19(26)14-31-22-17(12-24)21(18-10-7-11-29-18)20(15(2)25-22)23(27)30-13-16-8-5-4-6-9-16/h4-11,21,27H,3,13-14H2,1-2H3/b23-20+
- Stored Murcko scaffold
- N=1C=CC(c2occc2)C(C1)=COCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.902
- 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 · 4255340