Molecule card · MolClass #23804
ZINC14518959
ZINC14518959: 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
- ZINC14518959Metabolite Likeness · compound_name
- MolClass ID
- 23804
- InChIKey
- XLMGMAOAKIGQNL-ONEGZZNKSA-N
- Canonical SMILES
- Cc3nn(C)c(c3(C=CC(=O)NNC(=O)Cc1csc(n1)N2CCOCC2))Cl
- Standard InChI
- InChI=1S/C17H21ClN6O3S/c1-11-13(16(18)23(2)22-11)3-4-14(25)20-21-15(26)9-12-10-28-17(19-12)24-5-7-27-8-6-24/h3-4,10H,5-9H2,1-2H3,(H,20,25)(H,21,26)/b4-3+
- Stored Murcko scaffold
- n1cc(C=C[CH]NN[CH]Cc2nc(sc2)N3CCOCC3)c[nH]1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.907 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.237
- 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 · ZINC14518959