Molecule card · MolClass #3253
611-53-0
611-53-0: 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
- 3253
- InChIKey
- WEVJJMPVVFNAHZ-UHFFFAOYSA-N
- Canonical SMILES
- NC1=NC(=O)N(C=C1I)C2CC(O)C(CO)O2
- Standard InChI
- InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C2OCCC2
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 00475#195
- LOPAC 00787#270
- LOPAC 00842#314
- Zalcitabine#2037
- 39638-73-8#2722
- 90301-75-0#3746
- NOCAS_M372#4321
- 52278-77-0#6380
- 52278-77-0#8166
- 39638-73-8#8515
- 69-74-9#9048
- Cytarabine#9175
- 11957485#9486
- 1006#11879
- 1000134#17311
- ZINC22058336#23920
- HMDB02224#24057
- 103724218#25173
- 855585#31657
- CCC1=CN(C2OCC(O)C2CO)C(=O)N=C1O#151929
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.114 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.569
- 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 · 611-53-0
Ames Categorization
Dataset #6 · 611-53-0