Molecule card · MolClass #32058
26728246
26728246: 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
- 26728246Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32058
- InChIKey
- UEBBZHKRNBPNRW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2csc(n2)c3ccc(cc3)c4csnn4
- Standard InChI
- InChI=1S/C17H11N3S2/c1-2-4-12(5-3-1)15-10-21-17(18-15)14-8-6-13(7-9-14)16-11-22-20-19-16/h1-11H
- Stored Murcko scaffold
- n1nc(cs1)-c2ccc(cc2)-c3nc(cs3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.084
- 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 · 26728246