Molecule card · MolClass #32547
4257157
4257157: 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
- 4257157Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32547
- InChIKey
- UDCYUGSEKFQDKJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc1ccccc1C3C(C(N)=O)=C(C)Nc2nnnn23
- Standard InChI
- InChI=1S/C16H20N6O2/c1-3-4-9-24-12-8-6-5-7-11(12)14-13(15(17)23)10(2)18-16-19-20-21-22(14)16/h5-8,14H,3-4,9H2,1-2H3,(H2,17,23)(H,18,19,21)
- Stored Murcko scaffold
- n1nc2NC=CC(c3ccccc3)n2n1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.543
- 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 · 4257157