Molecule card · MolClass #31229
17508647
17508647: 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
- 17508647Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31229
- InChIKey
- BQHCMBGXKLYJJL-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(nnc1SCc2cc(O)nc3ccccc23)C4CC4
- Standard InChI
- InChI=1S/C17H18N4OS/c1-2-21-16(11-7-8-11)19-20-17(21)23-10-12-9-15(22)18-14-6-4-3-5-13(12)14/h3-6,9,11H,2,7-8,10H2,1H3,(H,18,22)
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccnc3ccccc32)C4CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.84
- 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 · 17508647