Molecule card · MolClass #35449
4240544
4240544: 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
- 4240544Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35449
- InChIKey
- WWRZBXNMCDMKHB-UHFFFAOYSA-N
- Canonical SMILES
- CCCSc1nc(C)c(cc1(C#N))c2csc(n2)C(C#N)=C3CCCC3
- Standard InChI
- InChI=1S/C20H20N4S2/c1-3-8-25-19-15(10-21)9-16(13(2)23-19)18-12-26-20(24-18)17(11-22)14-6-4-5-7-14/h9,12H,3-8H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc(sc2)C=C3CCCC3
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
- 126.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.154
- 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 · 4240544