Molecule card · MolClass #28518
26659648
26659648: 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
- 26659648Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28518
- InChIKey
- SSDADYGJWYQFQE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(c1)C3(C)(C(C(C)(C)N2(C=O))C3(Cl)Cl)
- Standard InChI
- InChI=1S/C15H17Cl2NO/c1-9-5-6-11-10(7-9)14(4)12(15(14,16)17)13(2,3)18(11)8-19/h5-8,12H,1-4H3
- Stored Murcko scaffold
- [N]1c2ccccc2C3CC3C1
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.
- 24786613#39868
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.59
- 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 · 26659648