Molecule card · MolClass #32761
22401976
22401976: 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
- 22401976Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32761
- InChIKey
- AYQORNNKIHTZBM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(O)c(c1)C(=O)c3cnc4nc2ccccc2n4(c3)
- Standard InChI
- InChI=1S/C18H13N3O3/c1-24-12-6-7-16(22)13(8-12)17(23)11-9-19-18-20-14-4-2-3-5-15(14)21(18)10-11/h2-10,22H,1H3
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)cn3c1nc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.739
- 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 · 22401976