Molecule card · MolClass #24560
8009-2206
8009-2206: 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
- 8009-2206Compound aggregation · compound_name
- MolClass ID
- 24560
- InChIKey
- HNNJNXCWSCRAEV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)Nc1nc(nc(n1)N2CCNCC2)NC(C)(C)C
- Standard InChI
- InChI=1S/C15H29N7/c1-14(2,3)20-11-17-12(21-15(4,5)6)19-13(18-11)22-9-7-16-8-10-22/h16H,7-10H2,1-6H3,(H2,17,18,19,20,21)
- Stored Murcko scaffold
- n1cnc(nc1)N2CCNCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.708
- 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 · 8009-2206