Molecule card · MolClass #28230
22413437
22413437: 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
- 22413437Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28230
- InChIKey
- PBNSXSFKWZXGJI-UHFFFAOYSA-N
- Canonical SMILES
- CN3OC(c1ccccc1)=C(CO)C3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H17NO2/c1-18-16(13-8-4-2-5-9-13)15(12-19)17(20-18)14-10-6-3-7-11-14/h2-11,16,19H,12H2,1H3
- Stored Murcko scaffold
- O1NC(C=C1c2ccccc2)c3ccccc3
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.
- 22411619#38988
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.34
- 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 · 22413437