Molecule card · MolClass #30123
14742322
14742322: 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
- 14742322Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30123
- InChIKey
- QWCWVNFIUXCSGG-UHFFFAOYSA-N
- Canonical SMILES
- O=S4(=O)(C=C(Oc1ccc2ccccc2(c1))c3ccccc34)
- Standard InChI
- InChI=1S/C18H12O3S/c19-22(20)12-17(16-7-3-4-8-18(16)22)21-15-10-9-13-5-1-2-6-14(13)11-15/h1-12H
- Stored Murcko scaffold
- O(c1ccc2ccccc2c1)c3csc4ccccc34
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.648
- 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 · 14742322