Molecule card · MolClass #27415
24787949
24787949: 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
- 24787949Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27415
- InChIKey
- WCDRXGICLMMUMK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NN=C(CS1)CSc2nnc(S)s2
- Standard InChI
- InChI=1S/C6H6N4OS4/c11-4-8-7-3(1-13-4)2-14-6-10-9-5(12)15-6/h1-2H2,(H,8,11)(H,9,12)
- Stored Murcko scaffold
- n1nc(sc1)SCC2=NN[CH]SC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 184.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.713
- 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 · 24787949