Molecule card · MolClass #26320
3714163
3714163: 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
- 3714163Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26320
- InChIKey
- UNLPAAJGKUTHGD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C4N(Cc2cn3ccsc3(n2))C(=O)CS4
- Standard InChI
- InChI=1S/C14H13N3O2S2/c1-9-2-3-11(19-9)13-17(12(18)8-21-13)7-10-6-16-4-5-20-14(16)15-10/h2-6,13H,7-8H2,1H3
- Stored Murcko scaffold
- n1c2sccn2cc1CN3[CH]CSC3c4occc4
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
- 3
- 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
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.474
- 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 · 3714163