Molecule card · MolClass #24536
4817-2839
4817-2839: 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
- 4817-2839Compound aggregation · compound_name
- MolClass ID
- 24536
- InChIKey
- RDKPMNKWSNJWRL-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C=3CCCCC=3(C(=N)C=1CCCC=12)
- Standard InChI
- InChI=1S/C14H20N2/c1-2-16-12-8-4-3-6-10(12)14(15)11-7-5-9-13(11)16/h15H,2-9H2,1H3
- Stored Murcko scaffold
- [CH]1C2=C(NC3=C1CCCC3)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.
- 24803318#49430
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.585
- 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 · 4817-2839