Molecule card · MolClass #32955
26662393
26662393: 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
- 26662393Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32955
- InChIKey
- PNBALNBXZGZUSR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2C(c1ccccc1)c3c(C)onc3(CC2(C)(O))
- Standard InChI
- InChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3
- Stored Murcko scaffold
- n1occ2c1CCCC2c3ccccc3
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.
- 24808597#38163
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
- 63.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.327
- 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 · 26662393