Molecule card · MolClass #24694
3998-0002
3998-0002: 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
- 3998-0002Compound aggregation · compound_name
- MolClass ID
- 24694
- InChIKey
- MUJLVFSYBGSCQV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC1=CC(=CC(=O)c2c(C)oc(C)c12)c3ccc(cc3)OC
- Standard InChI
- InChI=1S/C20H20O4/c1-5-23-18-11-15(14-6-8-16(22-4)9-7-14)10-17(21)19-12(2)24-13(3)20(18)19/h6-11H,5H2,1-4H3
- Stored Murcko scaffold
- o1cc2[CH]C=C(C=Cc2c1)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.095
- 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 · 3998-0002