Molecule card · MolClass #34520
51089110
51089110: 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
- 51089110Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34520
- InChIKey
- CPKADVGGEYVDQP-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ccc(cc1)c2ccc(nn2)N3CCOCC3)c4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C20H18Cl2N4O3S/c21-17-6-5-16(13-18(17)22)30(27,28)25-15-3-1-14(2-4-15)19-7-8-20(24-23-19)26-9-11-29-12-10-26/h1-8,13,25H,9-12H2
- Stored Murcko scaffold
- n1nc(ccc1-c2ccc(cc2)NSc3ccccc3)N4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.563
- 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 · 51089110