Molecule card · MolClass #26038
26665345
26665345: 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
- 26665345Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26038
- InChIKey
- QGTALEBYVBRVQE-UHFFFAOYSA-N
- Canonical SMILES
- c1nc2ncn3C(CSc3(c2(n1)))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C13H9ClN4S/c14-9-3-1-8(2-4-9)10-5-19-13-11-12(16-6-15-11)17-7-18(10)13/h1-4,6-7,10H,5H2
- Stored Murcko scaffold
- n1cnc2-c1ncn3c2SCC3c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.824
- 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 · 26665345