Molecule card · MolClass #29300
4243696
4243696: 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
- 4243696Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29300
- InChIKey
- QKEGOIQMKCUPLZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(C(=O)OC(c1cccs1)C(C)(C)C2(=O))
- Standard InChI
- InChI=1S/C13H16O3S/c1-12(2)9(8-6-5-7-17-8)16-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3
- Stored Murcko scaffold
- O1[CH]C[CH]CC1c2sccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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 · 4243696