Molecule card · MolClass #24660
3261-0027
3261-0027: 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
- 3261-0027Compound aggregation · compound_name
- MolClass ID
- 24660
- InChIKey
- GFTAZVBXYXHEES-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)c3cnn(c1ccccc1)c3(NC(=O)c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C22H24N4O2/c1-4-25(5-2)22(28)19-15-23-26(18-9-7-6-8-10-18)20(19)24-21(27)17-13-11-16(3)12-14-17/h6-15H,4-5H2,1-3H3,(H,24,27)
- Stored Murcko scaffold
- n1ccc(N[CH]c2ccccc2)n1-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.803
- 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 · 3261-0027