Molecule card · MolClass #11416
3005047
3005047: 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
- 11416
- InChIKey
- GACNVTZZWMFJOU-KKMMWDRVSA-N
- Canonical SMILES
- CC(=O)OC2C=CC1OCC2(O1)
- Standard InChI
- InChI=1S/C8H10O4/c1-5(9)11-6-2-3-8-10-4-7(6)12-8/h2-3,6-8H,4H2,1H3/t6-,7?,8?/m0/s1
- Stored Murcko scaffold
- O1CC2OC1C=CC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.421
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 3005047