Molecule card · MolClass #24996
K784-7741
K784-7741: 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
- K784-7741Compound aggregation · compound_name
- MolClass ID
- 24996
- InChIKey
- AKEMSVXLFDUIQA-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)CCC3=Nc1ccccc1N(Cc2ccc(C)cc2)C3(=O)
- Standard InChI
- InChI=1S/C22H25N3O2/c1-3-14-23-21(26)13-12-19-22(27)25(15-17-10-8-16(2)9-11-17)20-7-5-4-6-18(20)24-19/h4-11H,3,12-15H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- N1=C[CH]N(c2ccccc12)Cc3ccccc3
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
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.796
- 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 · K784-7741