Molecule card · MolClass #32571
49665244
49665244: 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
- 49665244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32571
- InChIKey
- HSSAIFWPEFRQKB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))c3c(C#N)c(N)nc2NC(NC(=O)c23)=S
- Standard InChI
- InChI=1S/C15H11N5O3S/c1-23-9-4-6(2-3-8(9)21)10-7(5-16)12(17)18-13-11(10)14(22)20-15(24)19-13/h2-4,21H,1H3,(H4,17,18,19,20,22,24)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3[CH]N[CH]Nc13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.664
- 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 · 49665244