Molecule card · MolClass #23512
ZINC31474787
ZINC31474787: 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
- ZINC31474787Metabolite Likeness · compound_name
- MolClass ID
- 23512
- InChIKey
- KVLLIZOEUWEYFX-KRWDZBQOSA-N
- Canonical SMILES
- CC(C)C(CN(Cc1nc(N)nc(n1)N(C)C)Cc2nc(N)nc(n2)N(C)C)c3ccccc3
- Standard InChI
- InChI=1S/C23H35N11/c1-15(2)17(16-10-8-7-9-11-16)12-34(13-18-26-20(24)30-22(28-18)32(3)4)14-19-27-21(25)31-23(29-19)33(5)6/h7-11,15,17H,12-14H2,1-6H3,(H2,24,26,28,30)(H2,25,27,29,31)/t17-/m0/s1
- Stored Murcko scaffold
- n1cnc(nc1)CN(Cc2ncncn2)CCc3ccccc3
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.599 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.349
- 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.
Metabolite Likeness
Dataset #15 · ZINC31474787