Molecule card · MolClass #12879
1468846
1468846: 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
- 12879
- InChIKey
- CVNQTEIXQFAIRA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC2=C(O)C=CC1C(C)=CC(=O)OC12
- Standard InChI
- InChI=1S/C12H12O5/c1-6-5-10(15)17-11-8(6)3-4-9(14)12(11)16-7(2)13/h3-5,8,11,14H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=CC2C=CC=CC12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.769
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1468846