Molecule card · MolClass #28904
26728796
26728796: 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
- 26728796Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28904
- InChIKey
- ZYDLDXGCTFGYOD-UHFFFAOYSA-N
- Canonical SMILES
- OC2=C(Cc1ccccc1)C(=O)n4c5CCCCc5(c3cccc2c34)
- Standard InChI
- InChI=1S/C22H19NO2/c24-21-17-11-6-10-16-15-9-4-5-12-19(15)23(20(16)17)22(25)18(21)13-14-7-2-1-3-8-14/h1-3,6-8,10-11,24H,4-5,9,12-13H2
- Stored Murcko scaffold
- c1ccc(cc1)Cc2cc3cccc4c3n(c2)c5c4CCCC5
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
- 2
- 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
- 42.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.788
- 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 · 26728796