Molecule card · MolClass #27283
26728630
26728630: 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
- 26728630Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27283
- InChIKey
- FQFRNZCQCFTFKG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc1ccc2OC(=CC(=O)c2(c1(O)))C(=O)OCC
- Standard InChI
- InChI=1S/C15H14O5/c1-3-5-9-6-7-11-13(14(9)17)10(16)8-12(20-11)15(18)19-4-2/h3,6-8,17H,1,4-5H2,2H3
- Stored Murcko scaffold
- O1C=C[CH]c2ccccc12
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.
- EUGENITOL#2105
- 7-METHOXYCHROMONE#2114
- HETEROPEUCENIN, METHYL ETHER#2165
- PEUCENIN#2166
- ISOEUGENITOL#2186
- ANHYDROBRAZILIC ACID#2187
- 832324#12014
- 1911517#16588
- 4248087#25802
- 14728558#26586
- 859633#30814
- 22412793#31306
- 14735979#31571
- 26726970#32248
- 17387503#32344
- 14736511#32715
- 14719264#33553
- 17388559#38750
- 24813990#42234
- 24823690#42326
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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 · 26728630