Molecule card · MolClass #24410
4476-4106
4476-4106: 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
- 4476-4106Compound aggregation · compound_name
- MolClass ID
- 24410
- InChIKey
- RUIMACCKBISKJH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(C)NC(C)=C(C(=O)OCC)C3(c1cccc(c1)Oc2ccccc2)
- Standard InChI
- InChI=1S/C25H27NO5/c1-5-29-24(27)21-16(3)26-17(4)22(25(28)30-6-2)23(21)18-11-10-14-20(15-18)31-19-12-8-7-9-13-19/h7-15,23,26H,5-6H2,1-4H3
- Stored Murcko scaffold
- O(c1ccccc1)c2cccc(c2)C3C=CNC=C3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.74
- 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 · 4476-4106