Molecule card · MolClass #28383
74374057
74374057: 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
- 74374057Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28383
- InChIKey
- FOHFDVCNHCWUSY-ZYSHUDEJSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)n1cnc(c1)C5C2C(COC2(=O))Cc4ncn(Cc3ccccc3)c45
- Standard InChI
- InChI=1S/C21H23N5O4S/c1-24(2)31(28,29)26-10-17(23-13-26)19-18-15(11-30-21(18)27)8-16-20(19)25(12-22-16)9-14-6-4-3-5-7-14/h3-7,10,12-13,15,18-19H,8-9,11H2,1-2H3/t15-,18-,19+/m0/s1
- Stored Murcko scaffold
- n1c[nH]cc1C2c3c(ncn3Cc4ccccc4)CC5CO[CH]C25
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.505 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 · 74374057