Molecule card · MolClass #27834
26726670
26726670: 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
- 26726670Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27834
- InChIKey
- GTRLUWSVVPFOMT-VXLYETTFSA-N
- Canonical SMILES
- CN3C(=O)C=2C(O)=C(C=NCc1ccccc1)C(=O)N(C)C=2N(C)C3(=O)
- Standard InChI
- InChI=1S/C18H18N4O4/c1-20-15-13(17(25)22(3)18(26)21(15)2)14(23)12(16(20)24)10-19-9-11-7-5-4-6-8-11/h4-8,10,23H,9H2,1-3H3/b19-10+
- Stored Murcko scaffold
- n1cnc2ncc(C=NCc3ccccc3)cc2c1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.287
- 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 · 26726670