Molecule card · MolClass #31983
26664835
26664835: 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
- 26664835Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31983
- InChIKey
- VSWCCNDGUZELDO-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc2nc1c(cc(cc1[N+](=O)[O-])Cl)c3ccccc23
- Standard InChI
- InChI=1S/C15H12ClN3O3/c16-9-7-12-10-3-1-2-4-11(10)15(17-5-6-20)18-14(12)13(8-9)19(21)22/h1-4,7-8,20H,5-6H2,(H,17,18)
- Stored Murcko scaffold
- n1cc2ccccc2c3ccccc13
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.
- 131862-15-2#4626
- 229-87-8#8488
- 49732327#32726
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.57
- 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 · 26664835