Molecule card · MolClass #24678
3448-4414
3448-4414: 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
- 3448-4414Compound aggregation · compound_name
- MolClass ID
- 24678
- InChIKey
- GQFJEMWNLBFVKM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(C)NC(=O)C1CC(=O)N(C1)c2ccc(cc2)OCC
- Standard InChI
- InChI=1S/C19H28N2O3/c1-4-6-7-14(3)20-19(23)15-12-18(22)21(13-15)16-8-10-17(11-9-16)24-5-2/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.955
- 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 · 3448-4414