Molecule card · MolClass #24543
5205-0062
5205-0062: 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
- 5205-0062Compound aggregation · compound_name
- MolClass ID
- 24543
- InChIKey
- KCLUBMVVJCKVBS-UHFFFAOYSA-N
- Canonical SMILES
- CCN3CCn2c4ccc(C)cc4(c1CCCC3(c12))
- Standard InChI
- InChI=1S/C17H22N2/c1-3-18-9-10-19-15-8-7-12(2)11-14(15)13-5-4-6-16(18)17(13)19/h7-8,11,16H,3-6,9-10H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)c3c4n2CCNC4CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.78
- 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 · 5205-0062