Molecule card · MolClass #31199
22416902
22416902: 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
- 22416902Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31199
- InChIKey
- MWPGVKRNZSBZPI-UHFFFAOYSA-N
- Canonical SMILES
- CC=2C(=O)OC(c1ccccc1)C(C)(C)C=2(OC(=O)C(C)(C)C)
- Standard InChI
- InChI=1S/C19H24O4/c1-12-14(23-17(21)18(2,3)4)19(5,6)15(22-16(12)20)13-10-8-7-9-11-13/h7-11,15H,1-6H3
- Stored Murcko scaffold
- O1[CH]C=CCC1c2ccccc2
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.
- 47193828#29012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.478
- 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 · 22416902