Molecule card · MolClass #51942
7978145
7978145: 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
- 7978145Mitochondrial Fusion · compound_name
- MolClass ID
- 51942
- InChIKey
- ILRSGNMOHUZQJQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C4=C(N=C1N(C(=O)CS1)C4(c2ccc3OCOc3(c2)))c5ccccc5
- Standard InChI
- InChI=1S/C22H18N2O5S/c1-2-27-21(26)18-19(13-6-4-3-5-7-13)23-22-24(17(25)11-30-22)20(18)14-8-9-15-16(10-14)29-12-28-15/h3-10,20H,2,11-12H2,1H3
- Stored Murcko scaffold
- N=1C(=CC(c2ccc3OCOc3c2)N4[CH]CSC14)c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 7978145