Molecule card · MolClass #31235
57264569
57264569: 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
- 57264569Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31235
- InChIKey
- HCBUSEPXDYMQNV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(c(NC(=O)CSc2nnc(O)n2(C1CC1))c3Cl)Cl
- Standard InChI
- InChI=1S/C14H14Cl2N4O2S/c1-7-2-5-9(15)12(11(7)16)17-10(21)6-23-14-19-18-13(22)20(14)8-3-4-8/h2,5,8H,3-4,6H2,1H3,(H,17,21)(H,18,22)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2ccccc2)n(c1)C3CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.677
- 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 · 57264569