Molecule card · MolClass #24497
0054-0133
0054-0133: 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
- 0054-0133Compound aggregation · compound_name
- MolClass ID
- 24497
- InChIKey
- HEASJCRVYKCKOY-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1CCC(CC1)c2ccc(cc2)C(N)=NO
- Standard InChI
- InChI=1S/C16H24N2O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18-19/h8-13,19H,2-7H2,1H3,(H2,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)C2CCCCC2
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.
- LOPAC 00750#199
- 104895#9654
- 123083206#25100
- XAX 00025#52804
- S 09668#81264
- O=C(O)C=CC(=O)c1ccc(C2CCCCC2)cc1#151899
- Cl.COc1cccc(c1)C1(O)CCCCC1CN(C)C#156134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.887
- 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 · 0054-0133