Molecule card · MolClass #51100
17408504
17408504: 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
- 17408504Mitochondrial Fusion · compound_name
- MolClass ID
- 51100
- InChIKey
- YGUJXWRSBKIISC-UHFFFAOYSA-N
- Canonical SMILES
- COCCN(C(=O)Cc1cccs1)C(C(=O)NCc2ccc(cc2)OC)c3ccc(cc3)C(C)C
- Standard InChI
- InChI=1S/C28H34N2O4S/c1-20(2)22-9-11-23(12-10-22)27(28(32)29-19-21-7-13-24(34-4)14-8-21)30(15-16-33-3)26(31)18-25-6-5-17-35-25/h5-14,17,20,27H,15-16,18-19H2,1-4H3,(H,29,32)
- Stored Murcko scaffold
- [N]([CH]Cc1sccc1)C([CH]NCc2ccccc2)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.648 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.03
- 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 · 17408504