Molecule card · MolClass #31544
26726117
26726117: 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
- 26726117Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31544
- InChIKey
- QGKHXXVKKOXGHU-UHFFFAOYSA-M
- Canonical SMILES
- Nc2c1cc3CCCCc3(nc1sc2(C(=O)[O-]))
- Standard InChI
- InChI=1S/C12H12N2O2S/c13-9-7-5-6-3-1-2-4-8(6)14-11(7)17-10(9)12(15)16/h5H,1-4,13H2,(H,15,16)/p-1
- Stored Murcko scaffold
- n1c2sccc2cc3c1CCCC3
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
- 107.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.819
- 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 · 26726117