Molecule card · MolClass #27058
49680819
49680819: 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
- 49680819Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27058
- InChIKey
- GLWLSFWSHITGRU-UHFFFAOYSA-N
- Canonical SMILES
- OC1CCC(CC1)Nc3ncnc2c3(ccs2)
- Standard InChI
- InChI=1S/C12H15N3OS/c16-9-3-1-8(2-4-9)15-11-10-5-6-17-12(10)14-7-13-11/h5-9,16H,1-4H2,(H,13,14,15)
- Stored Murcko scaffold
- n1cnc(NC2CCCCC2)c3ccsc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.554
- 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 · 49680819