Molecule card · MolClass #24616
1611-2410
1611-2410: 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
- 1611-2410Compound aggregation · compound_name
- MolClass ID
- 24616
- InChIKey
- CUXSFXKYADXJMJ-HZHRSRAPSA-N
- Canonical SMILES
- CC4=C(N=Cc1ccc(o1)c2ccccc2)C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C22H19N3O2/c1-16-21(22(26)25(24(16)2)18-11-7-4-8-12-18)23-15-19-13-14-20(27-19)17-9-5-3-6-10-17/h3-15H,1-2H3/b23-15+
- Stored Murcko scaffold
- N(=Cc1oc(cc1)-c2ccccc2)C3=CNN([CH]3)c4ccccc4
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.
- 1180684#10563
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.653
- 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 · 1611-2410