Molecule card · MolClass #34838
22413557
22413557: 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
- 22413557Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34838
- InChIKey
- ZOORQMCEHIODBJ-SFQUDFHCSA-N
- Canonical SMILES
- COC(O)=C3C(C)=NC1=C(C(=O)N(C)C(=O)N1(C))C3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C18H18ClN3O4/c1-9-12(17(24)26-4)13(10-5-7-11(19)8-6-10)14-15(20-9)21(2)18(25)22(3)16(14)23/h5-8,13,24H,1-4H3/b17-12+
- Stored Murcko scaffold
- n1cnc2N=C[CH]C(c3ccccc3)c2c1
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.
- 3715506#46653
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.693
- 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 · 22413557