Molecule card · MolClass #24636
2166-2409
2166-2409: 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
- 2166-2409Compound aggregation · compound_name
- MolClass ID
- 24636
- InChIKey
- FAOPYQJMLIDWPA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)Oc2ccc(cc2)NC(=O)c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C26H20N2O3/c29-25(19-7-3-1-4-8-19)27-21-11-15-23(16-12-21)31-24-17-13-22(14-18-24)28-26(30)20-9-5-2-6-10-20/h1-18H,(H,27,29)(H,28,30)
- Stored Murcko scaffold
- O(c1ccc(cc1)N[CH]c2ccccc2)c3ccc(cc3)N[CH]c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.445
- 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 · 2166-2409