Molecule card · MolClass #34516
26725855
26725855: 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
- 26725855Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34516
- InChIKey
- YADKFDAQGLEUEA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C4C2C(=O)Oc1ccc(cc1C2c3c(nc(O)s3)S4)Br
- Standard InChI
- InChI=1S/C14H8BrNO5S2/c15-4-1-2-6-5(3-4)7-8(13(19)21-6)10(12(17)18)22-11-9(7)23-14(20)16-11/h1-3,7-8,10H,(H,16,20)(H,17,18)
- Stored Murcko scaffold
- n1csc2c1SCC3[CH]Oc4ccccc4C23
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.252
- 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 · 26725855