Molecule card · MolClass #34423
49644138
49644138: 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
- 49644138Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34423
- InChIKey
- KJZCMNXSWHYZJQ-OEAKJJBVSA-N
- Canonical SMILES
- COc3cc(C=NN1CCN(CC1)c2ccc(cc2)Cl)cc(OC)c3(OC(C)=O)
- Standard InChI
- InChI=1S/C21H24ClN3O4/c1-15(26)29-21-19(27-2)12-16(13-20(21)28-3)14-23-25-10-8-24(9-11-25)18-6-4-17(22)5-7-18/h4-7,12-14H,8-11H2,1-3H3/b23-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2CCN(c3ccccc3)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.309
- 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 · 49644138