Molecule card · MolClass #32916
26725863
26725863: 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
- 26725863Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32916
- InChIKey
- SKNKQCUDNWAXHL-LDADJPATSA-N
- Canonical SMILES
- O=C(O)c1cccc(c1)n4cccc4(C=C3NC(=O)N(c2cccc(c2)Cl)C3(=O))
- Standard InChI
- InChI=1S/C21H14ClN3O4/c22-14-5-2-7-17(11-14)25-19(26)18(23-21(25)29)12-16-8-3-9-24(16)15-6-1-4-13(10-15)20(27)28/h1-12H,(H,23,29)(H,27,28)/b18-12+
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NC(=Cc3cccn3-c4ccccc4)[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.132
- 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 · 26725863