Molecule card · MolClass #32627
24781588
24781588: 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
- 24781588Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32627
- InChIKey
- FGYLHHMTHKKCAT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)C3CC(=O)OC=2CC(C)(C)CC(=O)C=23
- Standard InChI
- InChI=1S/C19H22O5/c1-19(2)9-14(20)18-13(8-17(21)24-16(18)10-19)12-6-5-11(22-3)7-15(12)23-4/h5-7,13H,8-10H2,1-4H3
- Stored Murcko scaffold
- O1[CH]CC(c2ccccc2)C=3[CH]CCCC13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.437
- 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 · 24781588