Molecule card · MolClass #6492
68641-49-6
68641-49-6: 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
- 6492
- InChIKey
- KLDLRDSRCMJKGM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OCCN1P(=O)(N2CCOC2(=O))Cl
- Standard InChI
- InChI=1S/C6H8ClN2O5P/c7-15(12,8-1-3-13-5(8)10)9-2-4-14-6(9)11/h1-4H2
- Stored Murcko scaffold
- O1[CH]N(PN2[CH]OCC2)CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.644
- 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 · 68641-49-6
Ames Categorization
Dataset #6 · 68641-49-6