Molecule card · MolClass #80470
HTS 06578
HTS 06578: 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
- HTS 06578Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80470
- InChIKey
- ITOVUTCMKDINFK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc2ccccc2(Oc1ccccc1))c4ccc(c3ccno3)s4
- Standard InChI
- InChI=1S/C19H14N2O4S2/c22-27(23,19-11-10-18(26-19)17-12-13-20-25-17)21-15-8-4-5-9-16(15)24-14-6-2-1-3-7-14/h1-13,21H
- Stored Murcko scaffold
- n1oc(cc1)-c2sc(SNc3ccccc3Oc4ccccc4)cc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.558
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 06578