Molecule card · MolClass #45997
859104
859104: 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
- 859104Mitochondrial Fusion · compound_name
- MolClass ID
- 45997
- InChIKey
- ZTVTWWKZQAFXIE-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(=O)(c1ccccc1Cl)C2(O)(CCCCC2)
- Standard InChI
- InChI=1S/C14H20ClO3P/c1-2-18-19(17,13-9-5-4-8-12(13)15)14(16)10-6-3-7-11-14/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)PC2CCCCC2
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.
- 14734798#48242
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.45
- 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 · 859104