Molecule card · MolClass #27043
7973141
7973141: 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
- 7973141Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27043
- InChIKey
- ZUVFGNZPRKJOAT-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(C=C(c1ccccc12)N3CCOCC3)
- Standard InChI
- InChI=1S/C12H13NO3S/c14-17(15)9-11(13-5-7-16-8-6-13)10-3-1-2-4-12(10)17/h1-4,9H,5-8H2
- Stored Murcko scaffold
- O1CCN(c2csc3ccccc32)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.83
- 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 · 7973141