Molecule card · MolClass #33859
26731736
26731736: 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
- 26731736Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33859
- InChIKey
- GXUJILPZVBWOIY-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c(O)nc1c4ccccc4(OCc1c3(c2ccncc2))
- Standard InChI
- InChI=1S/C18H11N3O2/c19-9-13-16(11-5-7-20-8-6-11)14-10-23-15-4-2-1-3-12(15)17(14)21-18(13)22/h1-8H,10H2,(H,21,22)
- Stored Murcko scaffold
- n1ccc(cc1)-c2ccnc3-c4ccccc4OCc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.135
- 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 · 26731736