Molecule card · MolClass #23442
ZINC02931607
ZINC02931607: 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
- ZINC02931607Metabolite Likeness · compound_name
- MolClass ID
- 23442
- InChIKey
- ILWMWYYXLPBHAJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(CC)C(=O)c2c(C)c1c(ncnc1s2)N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C23H28N4OS/c1-4-6-12-26(5-2)23(28)20-16(3)19-21(24-15-25-22(19)29-20)27-13-11-17-9-7-8-10-18(17)14-27/h7-10,15H,4-6,11-14H2,1-3H3
- Stored Murcko scaffold
- n1cnc(c2ccsc12)N3Cc4ccccc4CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.332
- 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 · ZINC02931607