Molecule card · MolClass #24916
3805-1387
3805-1387: 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
- 3805-1387Compound aggregation · compound_name
- MolClass ID
- 24916
- InChIKey
- ZNNXNXYUPJVUSW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C3C=4C(=O)CCCC=4(Nc2ccccc2N3(C(C)=O))
- Standard InChI
- InChI=1S/C25H29N3O2/c1-4-27(5-2)19-15-13-18(14-16-19)25-24-21(10-8-12-23(24)30)26-20-9-6-7-11-22(20)28(25)17(3)29/h6-7,9,11,13-16,25-26H,4-5,8,10,12H2,1-3H3
- Stored Murcko scaffold
- [N]1c2ccccc2NC3=C([CH]CCC3)C1c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.847
- 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 · 3805-1387