Molecule card · MolClass #43313
4250490
4250490: 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
- 4250490Mitochondrial Fusion · compound_name
- MolClass ID
- 43313
- InChIKey
- PRBFJHJQPLMNAT-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC3(CC2)(OCCO3)
- Standard InChI
- InChI=1S/C16H28N2O5S/c1-2-12-24(20,21)18-7-3-4-14(13-18)15(19)17-8-5-16(6-9-17)22-10-11-23-16/h14H,2-13H2,1H3
- Stored Murcko scaffold
- O1CCOC12CCN([CH]C3CNCCC3)CC2
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
- 7
- 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
- 84.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.305
- 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 · 4250490