Molecule card · MolClass #30834
3717065
3717065: 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
- 3717065Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30834
- InChIKey
- TZKOLZOMCNWZAZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4=C(c2ccc(cc2)OC)SC3=NS(=O)(=O)CCN34
- Standard InChI
- InChI=1S/C19H18N2O4S2/c1-24-15-7-3-13(4-8-15)17-18(14-5-9-16(25-2)10-6-14)26-19-20-27(22,23)12-11-21(17)19/h3-10H,11-12H2,1-2H3
- Stored Murcko scaffold
- N=1SCCN2C1SC(c3ccccc3)=C2c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.183
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 3717065