Molecule card · MolClass #23523
ZINC07738386
ZINC07738386: 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
- ZINC07738386Metabolite Likeness · compound_name
- MolClass ID
- 23523
- InChIKey
- QPBMKVMVLNQUTP-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c4ccc(cc4(nc1SCc2ccc(cc2)c3ccccc3))S(N)(=O)=O
- Standard InChI
- InChI=1S/C21H19N3O2S2/c1-24-20-12-11-18(28(22,25)26)13-19(20)23-21(24)27-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H2,22,25,26)
- Stored Murcko scaffold
- n1c(SCc2ccc(cc2)-c3ccccc3)[nH]c4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.217
- 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 · ZINC07738386