Molecule card · MolClass #34845
22411921
22411921: 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
- 22411921Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34845
- InChIKey
- ZNNWAGFGAPJSTO-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(nnc1S)c2cc(C(C)C)sc2
- Standard InChI
- InChI=1S/C11H15N3S2/c1-4-14-10(12-13-11(14)15)8-5-9(7(2)3)16-6-8/h5-7H,4H2,1-3H3,(H,13,15)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2cscc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 97.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.869
- 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 · 22411921