Molecule card · MolClass #27727
81066677
81066677: 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
- 81066677Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27727
- InChIKey
- WINPZGSCIHFLFC-RHSMWYFYSA-N
- Canonical SMILES
- Cc4cc(COC(=O)NC1C(=O)N2C(=C(C)CSC12)C(=O)OCc3cc(C)on3)no4
- Standard InChI
- InChI=1S/C19H20N4O7S/c1-9-8-31-17-14(20-19(26)28-7-13-5-11(3)30-22-13)16(24)23(17)15(9)18(25)27-6-12-4-10(2)29-21-12/h4-5,14,17H,6-8H2,1-3H3,(H,20,26)/t14-,17-/m1/s1
- Stored Murcko scaffold
- n1occc1CO[CH]NC2[CH]N3C([CH]OCc4nocc4)=CCSC32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.241
- 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 · 81066677