Molecule card · MolClass #28830
4264441
4264441: 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
- 4264441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28830
- InChIKey
- OYWVPSXAHQCPMB-UHFFFAOYSA-N
- Canonical SMILES
- CSc1nc(N)nc(c1(C#N))SC2C=CCCC2
- Standard InChI
- InChI=1S/C12H14N4S2/c1-17-10-9(7-13)11(16-12(14)15-10)18-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3,(H2,14,15,16)
- Stored Murcko scaffold
- n1cnc(SC2C=CCCC2)cc1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.105
- 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 · 4264441