Molecule card · MolClass #34949
17516617
17516617: 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
- 17516617Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34949
- InChIKey
- GLKWQCBKASUZDP-LDADJPATSA-N
- Canonical SMILES
- COc2cc(ccc2(OCc1ccc(cc1)Cl))C=C(C#N)c3ccccn3
- Standard InChI
- InChI=1S/C22H17ClN2O2/c1-26-22-13-17(12-18(14-24)20-4-2-3-11-25-20)7-10-21(22)27-15-16-5-8-19(23)9-6-16/h2-13H,15H2,1H3/b18-12+
- Stored Murcko scaffold
- n1ccccc1C=Cc2ccc(OCc3ccccc3)cc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.606
- 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 · 17516617