Molecule card · MolClass #23676
ZINC05733460
ZINC05733460: 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
- ZINC05733460Metabolite Likeness · compound_name
- MolClass ID
- 23676
- InChIKey
- XRJZSJPZAFRAQL-VHSXEESVSA-N
- Canonical SMILES
- CCCCCCC2CC(CC1=NNC(N1)=S)C(=O)O2
- Standard InChI
- InChI=1S/C13H21N3O2S/c1-2-3-4-5-6-10-7-9(12(17)18-10)8-11-14-13(19)16-15-11/h9-10H,2-8H2,1H3,(H2,14,15,16,19)/t9-,10+/m0/s1
- Stored Murcko scaffold
- N=1N[CH]NC1CC2[CH]OCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.961
- 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 · ZINC05733460