Molecule card · MolClass #24944
8006-6783
8006-6783: 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
- 8006-6783Compound aggregation · compound_name
- MolClass ID
- 24944
- InChIKey
- YUHVSUCWWJDOTN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)C2CC(O)CN2(C(=O)OC(C)(C)C)
- Standard InChI
- InChI=1S/C17H24N2O4/c1-11-5-7-12(8-6-11)18-15(21)14-9-13(20)10-19(14)16(22)23-17(2,3)4/h5-8,13-14,20H,9-10H2,1-4H3,(H,18,21)
- Stored Murcko scaffold
- [N]1CCCC1[CH]Nc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.077
- 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 · 8006-6783