Molecule card · MolClass #33393
26667724
26667724: 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
- 26667724Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33393
- InChIKey
- HGOOQGKPUKXHGF-BSYVCWPDSA-N
- Canonical SMILES
- CC(C)OCCOC(O)=C4C(C)=NC=1CCCC(=O)C=1C4(c2cc3OCOc3(cc2Br))
- Standard InChI
- InChI=1S/C23H26BrNO6/c1-12(2)28-7-8-29-23(27)20-13(3)25-16-5-4-6-17(26)22(16)21(20)14-9-18-19(10-15(14)24)31-11-30-18/h9-10,12,21,27H,4-8,11H2,1-3H3/b23-20+
- Stored Murcko scaffold
- N1=C[CH]C(c2ccc3OCOc3c2)C=4[CH]CCCC14
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.06
- 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 · 26667724