Molecule card · MolClass #3676
97975-05-8
97975-05-8: 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
- 3676
- InChIKey
- NRZOXEUJFYCPSL-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(CC1(O))N2C=C(CCCCl)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C12H17ClN2O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h5,8-10,16-17H,1-4,6H2,(H,14,18,19)
- 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
- 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.382
- 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 · 97975-05-8