Molecule card · MolClass #23498
ZINC10876081
ZINC10876081: 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
- ZINC10876081Metabolite Likeness · compound_name
- MolClass ID
- 23498
- InChIKey
- QSUMKEJGRXKHSM-AWEZNQCLSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)CSC(C)C(=O)OCC(=O)Nc2cc3OCCOc3(cc2Cl)
- Standard InChI
- InChI=1S/C22H23ClN2O6S/c1-13-3-5-15(6-4-13)24-21(27)12-32-14(2)22(28)31-11-20(26)25-17-10-19-18(9-16(17)23)29-7-8-30-19/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,24,27)(H,25,26)/t14-/m0/s1
- Stored Murcko scaffold
- O([CH]CSC[CH]Nc1ccccc1)C[CH]Nc2ccc3OCCOc3c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.948 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.664
- 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 · ZINC10876081