Molecule card · MolClass #35291
14731819
14731819: 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
- 14731819Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35291
- InChIKey
- WPGNVRCXQYUTIU-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(C(=O)Nc1ccccc1)C(Nc4nc2ccccc2n34)c5cccc(c5)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C24H19N5O3/c1-15-21(23(30)25-17-9-3-2-4-10-17)22(16-8-7-11-18(14-16)29(31)32)27-24-26-19-12-5-6-13-20(19)28(15)24/h2-14,22H,1H3,(H,25,30)(H,26,27)
- Stored Murcko scaffold
- n1c2ccccc2n3C=C([CH]Nc4ccccc4)C(Nc13)c5ccccc5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.481
- 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 · 14731819