Molecule card · MolClass #28355
49677085
49677085: 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
- 49677085Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28355
- InChIKey
- OFXDDRLJFPKGTA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(cc(C)c3(C[n+]1ccc2ccccc2(c1)))C(C)(C)C
- Standard InChI
- InChI=1S/C22H26N/c1-16-12-20(22(3,4)5)13-17(2)21(16)15-23-11-10-18-8-6-7-9-19(18)14-23/h6-14H,15H2,1-5H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C[n+]2ccc3ccccc3c2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.897
- 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 · 49677085