Molecule card · MolClass #33347
17507488
17507488: 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
- 17507488Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33347
- InChIKey
- NQWPVDNYXWMQGJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2cc1ccccc1c(c2(O))c4c(O)ccc3ccccc34
- Standard InChI
- InChI=1S/C22H16O4/c1-26-22(25)17-12-14-7-3-5-9-16(14)20(21(17)24)19-15-8-4-2-6-13(15)10-11-18(19)23/h2-12,23-24H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2-c3cccc4ccccc43
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.
- 17401356#51218
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.047
- 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 · 17507488