Molecule card · MolClass #4831
951-78-0
951-78-0: 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
- 4831
- InChIKey
- MXHRCPNRJAMMIM-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(CC1(O))N2C=CC(=O)NC2(=O)
- Standard InChI
- InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)
- 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 00733#134
- 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
- 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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.516
- 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 · 951-78-0