Molecule card · MolClass #31110
24780359
24780359: 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
- 24780359Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31110
- InChIKey
- FCUWOTFNWPSOIL-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(c3nc(CN(C)Cc1ccc2nccnc2(c1))c(C)o3)s4
- Standard InChI
- InChI=1S/C20H20N4OS/c1-13-4-7-19(26-13)20-23-18(14(2)25-20)12-24(3)11-15-5-6-16-17(10-15)22-9-8-21-16/h4-10H,11-12H2,1-3H3
- Stored Murcko scaffold
- n1ccnc2cc(ccc12)CNCc3nc(oc3)-c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.679
- 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 · 24780359