Molecule card · MolClass #24346
1889-2996
1889-2996: 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
- 1889-2996Compound aggregation · compound_name
- MolClass ID
- 24346
- InChIKey
- XNOHQGJXTUVSHR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(C)NC(C)=C(C(=O)OCC)C3(c1ccc(o1)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C23H24ClNO5/c1-5-28-22(26)19-13(3)25-14(4)20(23(27)29-6-2)21(19)18-12-11-17(30-18)15-7-9-16(24)10-8-15/h7-12,21,25H,5-6H2,1-4H3
- Stored Murcko scaffold
- o1c(ccc1C2C=CNC=C2)-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.
- 4476-1849#24409
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.894 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.531
- 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 · 1889-2996