Molecule card · MolClass #35186
17406747
17406747: 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
- 17406747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35186
- InChIKey
- VKPMTGRKRHPLGR-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3cccc4c(ccc(C(=O)N1c2ccccn2)c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H9N3O4/c21-16-11-5-3-4-10-13(20(23)24)8-7-12(15(10)11)17(22)19(16)14-6-1-2-9-18-14/h1-9H
- Stored Murcko scaffold
- n1ccccc1N2[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.334
- 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 · 17406747