Molecule card · MolClass #3126
17902-23-7
17902-23-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103186411Liver Toxcicity · compound_name8139878Mitochondrial Fusion · compound_name
- MolClass ID
- 3126
- InChIKey
- WFWLQNSHRPWKFK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)N(C=C1(F))C2CCCO2
- Standard InChI
- InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)
- 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
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.127
- 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 · 17902-23-7
Ames Categorization
Dataset #6 · 17902-23-7
Liver Toxcicity
Dataset #17 · 103186411
Mitochondrial Fusion
Dataset #19 · 8139878