Molecule card · MolClass #12620
1447122
1447122: 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
- 12620
- InChIKey
- QGTZDOXHDQBPKT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c2ccccc2(c1ccccc1))c3ccccc3
- Standard InChI
- InChI=1S/C21H16O3/c22-20(17-11-5-2-6-12-17)15-24-21(23)19-14-8-7-13-18(19)16-9-3-1-4-10-16/h1-14H,15H2
- Stored Murcko scaffold
- O([CH]c1ccccc1-c2ccccc2)C[CH]c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.222
- 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 · 1447122