Molecule card · MolClass #30690
26725792
26725792: 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
- 26725792Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30690
- InChIKey
- STOJBCRSBMZIEX-RVDMUPIBSA-N
- Canonical SMILES
- CC(=O)C(C#N)=C2NC(=O)C(Cc1ccc(C)c(c1)Cl)S2
- Standard InChI
- InChI=1S/C15H13ClN2O2S/c1-8-3-4-10(5-12(8)16)6-13-14(20)18-15(21-13)11(7-17)9(2)19/h3-5,13H,6H2,1-2H3,(H,18,20)/b15-11+
- Stored Murcko scaffold
- S1[CH]N[CH]C1Cc2ccccc2
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.
- 860418#52374
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
- 95.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.796 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.402
- 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 · 26725792