Molecule card · MolClass #28764
26726401
26726401: 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
- 26726401Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28764
- InChIKey
- JYADXMBRRDTBDY-UHFFFAOYSA-N
- Canonical SMILES
- CN1N=Cc2c(C1(=O))c(nn2(C))SCc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C14H12Cl2N4OS/c1-19-11-6-17-20(2)14(21)12(11)13(18-19)22-7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3
- Stored Murcko scaffold
- n1ncc2c(n[nH]c2c1)SCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.068
- 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 · 26726401