Molecule card · MolClass #24984
C522-1407
C522-1407: 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
- C522-1407Compound aggregation · compound_name
- MolClass ID
- 24984
- InChIKey
- ISPPHHAVZWSFKX-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)c3nc(CN2CCC(CC2)C(=O)NCCCOC)c(C)o3
- Standard InChI
- InChI=1S/C23H33N3O3/c1-4-18-6-8-20(9-7-18)23-25-21(17(2)29-23)16-26-13-10-19(11-14-26)22(27)24-12-5-15-28-3/h6-9,19H,4-5,10-16H2,1-3H3,(H,24,27)
- Stored Murcko scaffold
- n1c(occ1CN2CCCCC2)-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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.891
- 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 · C522-1407