Molecule card · MolClass #24535
4782-0184
4782-0184: 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
- 4782-0184Compound aggregation · compound_name
- MolClass ID
- 24535
- InChIKey
- GUBKVNXOWWJJLD-UHFFFAOYSA-N
- Canonical SMILES
- CN4CCN(CC#CCC2(O)(c3ccccc3(c1ccccc12)))CC4
- Standard InChI
- InChI=1S/C22H24N2O/c1-23-14-16-24(17-15-23)13-7-6-12-22(25)20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,25H,12-17H2,1H3
- Stored Murcko scaffold
- C(#CCC1c2ccccc2-c3ccccc31)CN4CCNCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.777
- 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 · 4782-0184