Molecule card · MolClass #31930
57264220
57264220: 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
- 57264220Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31930
- InChIKey
- PKDGFUYVUYOZFK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(O)c(c1)C(=O)c2cnn(c2)C(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C19H16N2O4/c1-12-3-5-13(6-4-12)19(24)21-11-14(10-20-21)18(23)16-9-15(25-2)7-8-17(16)22/h3-11,22H,1-2H3
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)cn1[CH]c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.923
- 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 · 57264220