Molecule card · MolClass #32523
26660659
26660659: 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
- 26660659Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32523
- InChIKey
- WVPSHGDOOUQNAV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc4c(CO1)sc5N=C3N(N=C(CCC(=O)O)C(=O)N3(c2ccccc2))C(=O)c45)
- Standard InChI
- InChI=1S/C22H20N4O5S/c1-22(2)10-13-15(11-31-22)32-18-17(13)20(30)26-21(23-18)25(12-6-4-3-5-7-12)19(29)14(24-26)8-9-16(27)28/h3-7H,8-11H2,1-2H3,(H,27,28)
- Stored Murcko scaffold
- N1=C[CH]N(c2ccccc2)C3=Nc4sc5c(c4[CH]N13)CCOC5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.785
- 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 · 26660659