Molecule card · MolClass #11401
1951984
1951984: 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
- 11401
- InChIKey
- FGKMPRRWCTXUNF-SZSXPDSJSA-N
- Canonical SMILES
- CC3OC23(C=Cc1ccccc1C2(=O))
- Standard InChI
- InChI=1S/C12H10O2/c1-8-12(14-8)7-6-9-4-2-3-5-10(9)11(12)13/h2-8H,1H3/t8-,12?/m1/s1
- Stored Murcko scaffold
- O1CC12C=Cc3ccccc3[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.
- 129833-02-9#6962
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.704
- 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 · 1951984