Molecule card · MolClass #29748
85272411
85272411: 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
- 85272411Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29748
- InChIKey
- PADIFGYTAXNCRK-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc(O)cc2c4(cc(c3c(cc1OCOc1c23)C(=O)O)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)
- Stored Murcko scaffold
- O1c2ccc3ccc4ccccc4c3c2OC1
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.
- 35142-06-4#3464
- 35142-05-3#7134
- 38965-71-8#7779
- 1169-60-4#8152
- 475-80-9#8177
- COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3#155881
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 128.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.059
- 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 · 85272411