Molecule card · MolClass #31290
14724816
14724816: 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
- 14724816Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31290
- InChIKey
- LKTFJJZWCRZHAS-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)C2CNC(O2)c3ccccc3
- Standard InChI
- InChI=1S/C15H14N2O3/c18-17(19)13-8-6-11(7-9-13)14-10-16-15(20-14)12-4-2-1-3-5-12/h1-9,14-16H,10H2
- Stored Murcko scaffold
- O1C(NCC1c2ccccc2)c3ccccc3
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.
- 51089747#28104
- 14724381#42917
- [O-][N+](=O)c1ccc(cc1)C1CNC(CC)(O1)c1ccccc1#153480
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.079
- 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 · 14724816