Molecule card · MolClass #31097
4265911
4265911: 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
- 4265911Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31097
- InChIKey
- GAQRALDWRVQHTN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCc3nn2c(nnc2s3)C4COc5ccccc5(O4)
- Standard InChI
- InChI=1S/C19H16N4O2S/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)26-17)16-12-24-14-8-4-5-9-15(14)25-16/h1-9,16H,10-12H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)CCc3ccccc3)C4Oc5ccccc5OC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.274
- 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 · 4265911