Molecule card · MolClass #30594
57267471
57267471: 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
- 57267471Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30594
- InChIKey
- IQAZBBSNNZZUTK-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccc4C(COC(=O)C1CSC2(C)(CCC(=O)N12))=CC(=O)Oc4(c3)
- Standard InChI
- InChI=1S/C20H21NO5S/c1-3-12-4-5-14-13(9-18(23)26-16(14)8-12)10-25-19(24)15-11-27-20(2)7-6-17(22)21(15)20/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)CO[CH]C3N4[CH]CCC4SC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.811
- 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 · 57267471