Molecule card · MolClass #23427
ZINC25154813
ZINC25154813: 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
- ZINC25154813Metabolite Likeness · compound_name
- MolClass ID
- 23427
- InChIKey
- GLHVKSZFNQIZBM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))S(=O)(=O)N2CCN(CC2)c4c(cnc3ncnn34)c5ccccc5
- Standard InChI
- InChI=1S/C23H24N6O4S/c1-32-20-9-8-18(14-21(20)33-2)34(30,31)28-12-10-27(11-13-28)22-19(17-6-4-3-5-7-17)15-24-23-25-16-26-29(22)23/h3-9,14-16H,10-13H2,1-2H3
- Stored Murcko scaffold
- n1cnn2c1ncc(-c3ccccc3)c2N4CCN(Sc5ccccc5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.931
- 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 · ZINC25154813