Molecule card · MolClass #28447
26725866
26725866: 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
- 26725866Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28447
- InChIKey
- PTOXLYWCDPIGQR-UHFFFAOYSA-M
- Canonical SMILES
- Oc3nc(O)c(Cc1ccc2OCOc2(c1))c([O-])n3
- Standard InChI
- InChI=1S/C12H10N2O5/c15-10-7(11(16)14-12(17)13-10)3-6-1-2-8-9(4-6)19-5-18-8/h1-2,4H,3,5H2,(H3,13,14,15,16,17)/p-1
- Stored Murcko scaffold
- n1cncc(c1)Cc2ccc3OCOc3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.939
- 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 · 26725866