Molecule card · MolClass #31072
4264278
4264278: 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
- 4264278Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31072
- InChIKey
- WPERJXXCCYEUBY-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)Nc1nonc1c4nc2ccccc2n4(Cc3ccccc3)
- Standard InChI
- InChI=1S/C19H17N5O2/c1-2-16(25)21-18-17(22-26-23-18)19-20-14-10-6-7-11-15(14)24(19)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,21,23,25)
- Stored Murcko scaffold
- n1onc(c1)-c2nc3ccccc3n2Cc4ccccc4
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.
- 14723686#48758
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.016
- 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 · 4264278