Molecule card · MolClass #33934
26670281
26670281: 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
- 26670281Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33934
- InChIKey
- LAJWXUJCIIQPFK-AWQFTUOYSA-N
- Canonical SMILES
- Oc4ccc(C=NN1C(=O)c3cccc2cc(cc(C1(=O))c23)[N+](=O)[O-])c(O)c4
- Standard InChI
- InChI=1S/C19H11N3O6/c23-13-5-4-11(16(24)8-13)9-20-21-18(25)14-3-1-2-10-6-12(22(27)28)7-15(17(10)14)19(21)26/h1-9,23-24H/b20-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]c3cccc4cccc([CH]2)c43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.799
- 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 · 26670281