Molecule card · MolClass #34875
22407975
22407975: 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
- 22407975Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34875
- InChIKey
- RUXCRGHFNZJKEE-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H20ClN3O5/c1-3-22(4-2)19(25)13-5-7-14(8-6-13)21-18(24)12-28-17-10-9-15(23(26)27)11-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.582
- 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 · 22407975