Molecule card · MolClass #2616
104953-00-6
104953-00-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 2616
- InChIKey
- WFKAWVCTLHUCAQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CO1)c2ccc(C#N)cc2
- Standard InChI
- InChI=1S/C10H9NO/c1-10(7-12-10)9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
- Stored Murcko scaffold
- O1CC1c2ccccc2
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.
- 19190-80-8#2827
- 2085-88-3#3135
- 80909-78-0#3215
- 23355-97-7#3358
- 124878-08-6#3818
- 50618-02-5#3948
- NOCAS_M286#4936
- 13107-39-6#5089
- 121-39-1#6037
- 1669-70-1#6200
- NOCAS_M403#6202
- 69140-51-8#7359
- 75590-19-1#8467
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 159.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.456
- 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 · 104953-00-6
Ames Categorization
Dataset #6 · 104953-00-6