Molecule card · MolClass #134
LOPAC 00733
LOPAC 00733: 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
- Imported compound names
- (E)-5-(2-Bromovinyl)-2`-deoxyuridineCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 134
- InChIKey
- ODZBBRURCPAEIQ-OWOJBTEDSA-N
- Canonical SMILES
- OCC1OC(CC1(O))N2C=C(C=CBr)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+
- Stored Murcko scaffold
- O1CCCC1N2C=C[CH]N[CH]2
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 00568#157
- LOPAC 00721#171
- LOPAC 00922#483
- LOPAC 01281#1121
- Idoxuridine#1552
- Zidovudine, AZT#1651
- Trifluridine#2035
- 70-00-8#2623
- 90301-59-0#2640
- 17902-23-7#3126
- 50-89-5#3235
- 69304-47-8#3648
- 97975-05-8#3676
- 4494-26-2#3864
- 5116-24-5#4000
- 951-78-0#4831
- 38716-10-8#6624
- 15176-29-1#6989
- 3387-36-8#7096
- 90301-59-0#7745
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.135 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.198
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 141