Molecule card · MolClass #24899
2688-0108
2688-0108: 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
- 2688-0108Compound aggregation · compound_name
- MolClass ID
- 24899
- InChIKey
- QTYKQUZAELQIIZ-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CCC(=O)N2N=C(CC2(c1ccccc1))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C19H17BrN2O3/c20-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)22(21-16)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)
- Stored Murcko scaffold
- N=1[N]C(c2ccccc2)CC1c3ccccc3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.953
- 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 · 2688-0108