Molecule card · MolClass #24629
2054-0883
2054-0883: 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
- 2054-0883Compound aggregation · compound_name
- MolClass ID
- 24629
- InChIKey
- WGQVZGKIZXNFRW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N2C(=O)c3cccc(N)c3(C2(=O))
- Standard InChI
- InChI=1S/C16H14N2O3/c1-2-21-11-8-6-10(7-9-11)18-15(19)12-4-3-5-13(17)14(12)16(18)20/h3-9H,2,17H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2cc3ccccc3c2
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.
- LOPAC 00693#153
- 2301106#10372
- 1915529#12760
- 852169#45991
- 17510135#47939
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.221
- 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 · 2054-0883