Molecule card · MolClass #8633
50-18-0
50-18-0: 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
- MolClass ID
- 8633
- InChIKey
- CMSMOCZEIVJLDB-AWEZNQCLSA-N
- Canonical SMILES
- O=P1(NCCCO1)N(CCCl)CCCl
- Standard InChI
- InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/t14-/m0/s1
- Stored Murcko scaffold
- O1PNCCC1
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.
- LOPAC 00747#196
- Ifosfamide#1888
- 22089-22-1#5047
- NOCAS_M172#6422
- 22089-22-1#7619
- 3778-73-2#8253
- 858628#37723
- O.O=P1(N(CCCl)CCCl)NCCCO1#155757
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.086 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.835
- 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.
Ames Categorization
Dataset #6 · 50-18-0