Molecule card · MolClass #23487
ZINC23581709
ZINC23581709: 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
- ZINC23581709Metabolite Likeness · compound_name
- MolClass ID
- 23487
- InChIKey
- JCRZWGUXZAWWAT-OAHLLOKOSA-N
- Canonical SMILES
- CCCC1CCN(C1)c2nccc(n2)c3c(C)nn(CC)c3(C)
- Standard InChI
- InChI=1S/C18H27N5/c1-5-7-15-9-11-22(12-15)18-19-10-8-16(20-18)17-13(3)21-23(6-2)14(17)4/h8,10,15H,5-7,9,11-12H2,1-4H3/t15-/m1/s1
- Stored Murcko scaffold
- n1cc(c[nH]1)-c2nc(ncc2)N3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.089
- 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 · ZINC23581709