Molecule card · MolClass #34294
49721547
49721547: 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
- 49721547Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34294
- InChIKey
- JWCSYYMAORRZMX-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(OCc1cc(no1)C(=O)NC(C)Cc2ccccn2)c(c3)Cl
- Standard InChI
- InChI=1S/C20H20ClN3O4/c1-13(9-14-5-3-4-8-22-14)23-20(25)18-11-16(28-24-18)12-27-19-7-6-15(26-2)10-17(19)21/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,25)
- Stored Murcko scaffold
- n1oc(cc1[CH]NCCc2ncccc2)COc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.844 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.404
- 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 · 49721547