Molecule card · MolClass #32865
26661691
26661691: 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
- 26661691Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32865
- InChIKey
- IZPROYOYIKIZTC-FASIFTCYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=NNC(=O)C(O)=CC3=NC(C)(C)Cc2ccccc23
- Standard InChI
- InChI=1S/C22H23N3O4/c1-22(2)12-15-6-4-5-7-16(15)17(24-22)11-19(27)21(28)25-23-13-14-8-9-18(26)20(10-14)29-3/h4-11,13,26-27H,12H2,1-3H3,(H,25,28)/b19-11-,23-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]C=CC2=NCCc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.73
- 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 · 26661691