Molecule card · MolClass #23666
ZINC02285570
ZINC02285570: 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
- ZINC02285570Metabolite Likeness · compound_name
- MolClass ID
- 23666
- InChIKey
- YSIYAIUQHOXPIN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCSc5nnc4N(Cc1ccccc1)C(=O)c3c2CC(C)(C)OCc2sc3n45
- Standard InChI
- InChI=1S/C24H28N4O2S2/c1-15(2)10-11-31-23-26-25-22-27(13-16-8-6-5-7-9-16)20(29)19-17-12-24(3,4)30-14-18(17)32-21(19)28(22)23/h5-9,15H,10-14H2,1-4H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3sc4c(c3[CH]N2Cc5ccccc5)CCOC4
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.
- 851143#43089
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 113.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.638 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.239
- 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 · ZINC02285570