Molecule card · MolClass #34034
22403038
22403038: 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
- 22403038Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34034
- InChIKey
- QDEZDVNUPRLWTD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN4C(=O)SC=3C2C(COc1ccccc12)CSC=34)Nc5ccc(c(c5)Cl)Cl
- Standard InChI
- InChI=1S/C21H16Cl2N2O3S2/c22-14-6-5-12(7-15(14)23)24-17(26)8-25-20-19(30-21(25)27)18-11(10-29-20)9-28-16-4-2-1-3-13(16)18/h1-7,11,18H,8-10H2,(H,24,26)
- Stored Murcko scaffold
- O1c2ccccc2C3C=4S[CH]N(C4SCC3C1)C[CH]Nc5ccccc5
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
- 4
- 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
- 109.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.906
- 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 · 22403038