Molecule card · MolClass #24499
0080-0066
0080-0066: 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
- Imported compound names
- 0080-0066Compound aggregation · compound_name
- MolClass ID
- 24499
- InChIKey
- XCSZAOTVVIRTGB-UHFFFAOYSA-N
- Canonical SMILES
- CC=4CCC(C)(C)CC=4(COc2c3occc3(cc1C=CC(=O)Oc12))
- Standard InChI
- InChI=1S/C21H22O4/c1-13-6-8-21(2,3)11-16(13)12-24-20-18-15(7-9-23-18)10-14-4-5-17(22)25-19(14)20/h4-5,7,9-10H,6,8,11-12H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3ccoc3c(OCC4=CCCCC4)c12
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.486
- 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.
Compound aggregation
Dataset #16 · 0080-0066