Molecule card · MolClass #39740
22404299
22404299: 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
- 22404299Mitochondrial Fusion · compound_name
- MolClass ID
- 39740
- InChIKey
- NSPGHQXOPUYSBM-UHFFFAOYSA-M
- Canonical SMILES
- CCC(=O)CC(c1ccccc1)C=2C(=O)Sc3ccccc3(C=2([O-]))
- Standard InChI
- InChI=1S/C20H18O3S/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23/h3-11,16,22H,2,12H2,1H3/p-1
- Stored Murcko scaffold
- S1[CH]C(=Cc2ccccc12)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.596
- 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 · 22404299