Molecule card · MolClass #11451
1952060
1952060: 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
- 11451
- InChIKey
- SYLZXUPIVSQURE-PYNWJHIZSA-N
- Canonical SMILES
- CC(=O)OC1C=CC(OC1(CO))c3c(O)ccc2ccccc23
- Standard InChI
- InChI=1S/C18H18O5/c1-11(20)22-15-8-9-16(23-17(15)10-19)18-13-5-3-2-4-12(13)6-7-14(18)21/h2-9,15-17,19,21H,10H2,1H3/t15-,16-,17?/m0/s1
- Stored Murcko scaffold
- O1CCC=CC1c2cccc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.225
- 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 · 1952060