Molecule card · MolClass #27414
26665298
26665298: 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
- 26665298Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27414
- InChIKey
- LXXNTYGWFSTRKW-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc2ncnc1c2(nc(SC)s1)
- Standard InChI
- InChI=1S/C9H10N4S2/c1-3-4-10-7-6-8(12-5-11-7)15-9(13-6)14-2/h3,5H,1,4H2,2H3,(H,10,11,12)
- Stored Murcko scaffold
- n1cnc2scnc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.091
- 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 · 26665298