Molecule card · MolClass #27001
14737878
14737878: 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
- 14737878Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27001
- InChIKey
- QKXMMTSUCRCJNG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)CC2CSc4ncnc3ncn2c34
- Standard InChI
- InChI=1S/C15H14N4O2S2/c1-10-2-4-12(5-3-10)23(20,21)7-11-6-22-15-13-14(16-8-17-15)18-9-19(11)13/h2-5,8-9,11H,6-7H2,1H3
- Stored Murcko scaffold
- n1cnc2SCC(n3cnc1c23)CSc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.476
- 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 · 14737878