Molecule card · MolClass #29726
22404845
22404845: 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
- 22404845Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29726
- InChIKey
- DMNDXSCVQRPLAD-SOFGYWHQSA-N
- Canonical SMILES
- CCOc3cc(C=Cc1ccc2cccc(c2(n1))[N+](=O)[O-])cc(c3(O))Cl
- Standard InChI
- InChI=1S/C19H15ClN2O4/c1-2-26-17-11-12(10-15(20)19(17)23)6-8-14-9-7-13-4-3-5-16(22(24)25)18(13)21-14/h3-11,23H,2H2,1H3/b8-6+
- Stored Murcko scaffold
- n1c(C=Cc2ccccc2)ccc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 22404845