Molecule card · MolClass #27224
857835
857835: 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
- 857835Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27224
- InChIKey
- SDFKMZGVQGQPGL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(=O)C=2C(C)=CC(=O)OC=2(C)
- Standard InChI
- InChI=1S/C14H13NO5S/c1-7-6-10(16)20-8(2)11(7)13(17)15-9-4-5-21-12(9)14(18)19-3/h4-6H,1-3H3,(H,15,17)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]Nc2cscc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.687
- 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 · 857835