Molecule card · MolClass #24705
4295-0664
4295-0664: 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
- 4295-0664Compound aggregation · compound_name
- MolClass ID
- 24705
- InChIKey
- ZIULEJDBCUVBHS-LGMDPLHJSA-N
- Canonical SMILES
- CN(C)CCNC(=O)C(=Cc1cccnc1)NC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C19H22N4O2/c1-23(2)12-11-21-19(25)17(13-15-7-6-10-20-14-15)22-18(24)16-8-4-3-5-9-16/h3-10,13-14H,11-12H2,1-2H3,(H,21,25)(H,22,24)/b17-13-
- Stored Murcko scaffold
- n1cccc(c1)C=CN[CH]c2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.596
- 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 · 4295-0664