Molecule card · MolClass #28408
26725321
26725321: 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
- 26725321Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28408
- InChIKey
- XQTXPVDDWONCBR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2=CC=3C(=CO2)C(=O)C(C)(O)C(=O)C=3Br
- Standard InChI
- InChI=1S/C17H13BrO5/c1-17(21)15(19)12-8-23-13(7-11(12)14(18)16(17)20)9-3-5-10(22-2)6-4-9/h3-8,21H,1-2H3
- Stored Murcko scaffold
- O1C=C2[CH]C[CH]C=C2C=C1c3ccccc3
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.
- 46500260#32070
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.854
- 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 · 26725321