Molecule card · MolClass #31027
26662218
26662218: 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
- 26662218Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31027
- InChIKey
- IKZQLYKHRRNJHJ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc1c(C(=O)OC1n3c(O)c(N=NC(C)=O)c2ccccc23)c4(OC)
- Standard InChI
- InChI=1S/C20H17N3O6/c1-10(24)21-22-16-11-6-4-5-7-13(11)23(18(16)25)19-12-8-9-14(27-2)17(28-3)15(12)20(26)29-19/h4-9,19,25H,1-3H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1n3ccc4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.095
- 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 · 26662218