Molecule card · MolClass #33276
17414275
17414275: 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
- 17414275Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33276
- InChIKey
- MTISMAGUQKTMPF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=3C(c1cc(ccc1(O))Cl)c2c(nc(O)s2)SC=3(C(=O)OC)
- Standard InChI
- InChI=1S/C16H12ClNO6S2/c1-23-14(20)10-9(7-5-6(17)3-4-8(7)19)11-13(18-16(22)26-11)25-12(10)15(21)24-2/h3-5,9,19H,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1csc2c1SC=CC2c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.855 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.039
- 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 · 17414275