Molecule card · MolClass #34895
22406198
22406198: 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
- 22406198Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34895
- InChIKey
- YZLURJSJGGIYKT-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN4C(=O)c1ccccc1n2c4(nnc2SCC(=O)Nc3c(C(=O)OCC)c(CC)c(C)s3)
- Standard InChI
- InChI=1S/C24H25N5O4S2/c1-5-12-28-21(31)16-10-8-9-11-17(16)29-23(28)26-27-24(29)34-13-18(30)25-20-19(22(32)33-7-3)15(6-2)14(4)35-20/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,25,30)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2sccc2)n3c1ncc4ccccc43
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 511.619 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.739
- 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 · 22406198