Molecule card · MolClass #27746
51088005
51088005: 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
- 51088005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27746
- InChIKey
- XEYUUSWSMCVMBR-UHFFFAOYSA-N
- Canonical SMILES
- C#CCn1ncnc1C(O)(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C18H15N3O/c1-2-13-21-17(19-14-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h1,3-12,14,22H,13H2
- Stored Murcko scaffold
- n1cnc([nH]1)C(c2ccccc2)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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.749
- 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 · 51088005