Molecule card · MolClass #33082
26670407
26670407: 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
- 26670407Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33082
- InChIKey
- ATLYCLLRDGGTSS-UHFFFAOYSA-N
- Canonical SMILES
- c4cc(c3nnc(COc2ncnc1c2(ccs1))o3)sc4
- Standard InChI
- InChI=1S/C13H8N4O2S2/c1-2-9(20-4-1)12-17-16-10(19-12)6-18-11-8-3-5-21-13(8)15-7-14-11/h1-5,7H,6H2
- Stored Murcko scaffold
- n1nc(oc1-c2sccc2)COc3ncnc4sccc34
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.888
- 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 · 26670407