Molecule card · MolClass #28755
26663089
26663089: 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
- 26663089Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28755
- InChIKey
- RXGOKSDHHDDTQM-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)C2CC(=O)N(C2(=O))c3cc(ccn3)Cl
- Standard InChI
- InChI=1S/C17H15ClN2O2/c1-11(12-5-3-2-4-6-12)14-10-16(21)20(17(14)22)15-9-13(18)7-8-19-15/h2-9,11,14H,10H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2[CH]CC([CH]2)Cc3ccccc3
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.
- 14741326#45351
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 50.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.767 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.078
- 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 · 26663089