Molecule card · MolClass #26541
3715180
3715180: 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
- 3715180Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26541
- InChIKey
- FEINYLFUPSKGMQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1n(ccs1)c2c3nc(cs3)c4cc5ccccc5(o4)
- Standard InChI
- InChI=1S/C17H11N3OS2/c1-10-15(20-6-7-22-17(20)18-10)16-19-12(9-23-16)14-8-11-4-2-3-5-13(11)21-14/h2-9H,1H3
- Stored Murcko scaffold
- n1cc(-c2nc(cs2)-c3oc4ccccc4c3)n5ccsc15
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.017
- 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 · 3715180