Molecule card · MolClass #24783
C066-0889
C066-0889: 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
- C066-0889Compound aggregation · compound_name
- MolClass ID
- 24783
- InChIKey
- KQFMPGINNNQWTL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C(CCC(=O)N3(c2ccc(cc2)OC))C(=O)Nc4ccc(OC)c(c4)OC
- Standard InChI
- InChI=1S/C28H30N2O6/c1-33-21-10-5-18(6-11-21)27-23(28(32)29-19-7-15-24(35-3)25(17-19)36-4)14-16-26(31)30(27)20-8-12-22(34-2)13-9-20/h5-13,15,17,23,27H,14,16H2,1-4H3,(H,29,32)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2CC[CH]N(c3ccccc3)C2c4ccccc4
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
- 4
- 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
- 86.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.549 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.367
- 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 · C066-0889