Molecule card · MolClass #8515
39638-73-8
39638-73-8: 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
- 8515
- InChIKey
- MPPUDRFYDKDPBN-UAKXSSHOSA-N
- Canonical SMILES
- NC1=NC(=O)N(C=C1(O))C2OC(CO)C(O)C2(O)
- Standard InChI
- InChI=1S/C9H13N3O6/c10-7-3(14)1-12(9(17)11-7)8-6(16)5(15)4(2-13)18-8/h1,4-6,8,13-16H,2H2,(H2,10,11,17)/t4-,5-,6-,8-/m1/s1
- 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
- 611-53-0#3253
- 90301-75-0#3746
- NOCAS_M372#4321
- 52278-77-0#6380
- 52278-77-0#8166
- 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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.845
- 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 · 39638-73-8