Molecule card · MolClass #33892
49646157
49646157: 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
- 49646157Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33892
- InChIKey
- AFYNRNHNFHBFCU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CNC(=O)OC1CCN2Cc3ccccc3(N=C12)
- Standard InChI
- InChI=1S/C16H19N3O4/c1-2-22-14(20)9-17-16(21)23-13-7-8-19-10-11-5-3-4-6-12(11)18-15(13)19/h3-6,13H,2,7-10H2,1H3,(H,17,21)
- Stored Murcko scaffold
- N=1c2ccccc2CN3C1CCC3
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.
- 49646970#27325
- Cl.C1CN2Cc3ccccc3N=C2C1#156057
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.721
- 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 · 49646157