Molecule card · MolClass #30209
85198192
85198192: 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
- 85198192Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30209
- InChIKey
- LUKFWAQMIKHYLY-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3C(=O)OC(c1ccsc1)=C(C#CCCO)c3(cc2(OC))
- Standard InChI
- InChI=1S/C19H16O5S/c1-22-16-9-14-13(5-3-4-7-20)18(12-6-8-25-11-12)24-19(21)15(14)10-17(16)23-2/h6,8-11,20H,4,7H2,1-2H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C=C1c3cscc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.881
- 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 · 85198192