Molecule card · MolClass #6422
NOCAS_M172
NOCAS_M172: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6422
- InChIKey
- RANONBLIHMVXAJ-UHFFFAOYSA-N
- Canonical SMILES
- OC1CCOP(=O)(N1)N(CCCl)CCCl
- Standard InChI
- InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)
- 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
- 22089-22-1#7619
- 3778-73-2#8253
- 50-18-0#8633
- 858628#37723
- O.O=P1(N(CCCl)CCCl)NCCCO1#155757
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.086 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.3
- 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.
Toxicity Benchmark
Dataset #5 · NOCAS_M172
Ames Categorization
Dataset #6 · 40277-05-2