Molecule card · MolClass #35062
17506519
17506519: 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
- 17506519Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35062
- InChIKey
- OHNMWHQCKXBPCI-UHFFFAOYSA-N
- Canonical SMILES
- CCCOC(=O)c1cccc(c1)NC(=O)COc2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H18N2O6/c1-2-10-25-18(22)13-4-3-5-14(11-13)19-17(21)12-26-16-8-6-15(7-9-16)20(23)24/h3-9,11H,2,10,12H2,1H3,(H,19,21)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this 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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.284
- 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 · 17506519