Molecule card · MolClass #46518
4245753
4245753: 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
- 4245753Mitochondrial Fusion · compound_name
- MolClass ID
- 46518
- InChIKey
- PWGHTJHPLUBKHN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)C(=O)c2ccc4c(c2)NC(=O)C(N3CCOCC3)S4
- Standard InChI
- InChI=1S/C21H27N3O5S/c1-2-29-21(27)15-4-3-7-24(13-15)19(26)14-5-6-17-16(12-14)22-18(25)20(30-17)23-8-10-28-11-9-23/h5-6,12,15,20H,2-4,7-11,13H2,1H3,(H,22,25)
- Stored Murcko scaffold
- O1CCN(CC1)C2Sc3ccc(cc3N[CH]2)[CH]N4CCCCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.82
- 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 · 4245753