Molecule card · MolClass #34533
26670382
26670382: 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
- 26670382Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34533
- InChIKey
- MHUGAIUUDQOZQI-MDWZMJQESA-N
- Canonical SMILES
- O=C(O)C=Cc1cn(nc1c2ccc(o2)c3ccc(cc3)[N+](=O)[O-])c4ccccc4
- Standard InChI
- InChI=1S/C22H15N3O5/c26-21(27)13-8-16-14-24(17-4-2-1-3-5-17)23-22(16)20-12-11-19(30-20)15-6-9-18(10-7-15)25(28)29/h1-14H,(H,26,27)/b13-8+
- Stored Murcko scaffold
- n1c(ccn1-c2ccccc2)-c3oc(cc3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.371
- 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 · 26670382