Molecule card · MolClass #30670
3717321
3717321: 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
- 3717321Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30670
- InChIKey
- QEJVFFCNSHYPGB-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(c1ccco1)n3c4ccccc4(nc3(c2(C#N)))
- Standard InChI
- InChI=1S/C17H11N3O/c1-11-9-15(16-7-4-8-21-16)20-14-6-3-2-5-13(14)19-17(20)12(11)10-18/h2-9H,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1cccc3-c4occc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.177
- 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 · 3717321