Molecule card · MolClass #24930
4721-0517
4721-0517: 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
- 4721-0517Compound aggregation · compound_name
- MolClass ID
- 24930
- InChIKey
- KOBPPBMLVPOTFS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCN1CCOCC1)C(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C15H21N3O3/c19-14(15(20)17-13-5-2-1-3-6-13)16-7-4-8-18-9-11-21-12-10-18/h1-3,5-6H,4,7-12H2,(H,16,19)(H,17,20)
- Stored Murcko scaffold
- O1CCN(CC1)CCCN[CH][CH]Nc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.269
- 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 · 4721-0517