Molecule card · MolClass #38593
4248160
4248160: 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
- 4248160Mitochondrial Fusion · compound_name
- MolClass ID
- 38593
- InChIKey
- XLRMRXUOBQKOTH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N(C(=O)OC)P2(OCCC(C)O2)=S
- Standard InChI
- InChI=1S/C13H18NO5PS/c1-10-8-9-18-20(21,19-10)14(13(15)17-3)11-4-6-12(16-2)7-5-11/h4-7,10H,8-9H2,1-3H3
- Stored Murcko scaffold
- [N](c1ccccc1)P2OCCCO2
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
- 99.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.353
- 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 · 4248160