Molecule card · MolClass #26557
26730341
26730341: 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
- 26730341Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26557
- InChIKey
- DBAYPVSQVQBANT-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CCc2cc(ccc2(O1))c3ccn(n3)S(=O)(=O)c4ccccc4Cl)
- Standard InChI
- InChI=1S/C20H19ClN2O3S/c1-20(2)11-9-15-13-14(7-8-18(15)26-20)17-10-12-23(22-17)27(24,25)19-6-4-3-5-16(19)21/h3-8,10,12-13H,9,11H2,1-2H3
- Stored Murcko scaffold
- n1c(ccn1Sc2ccccc2)-c3ccc4OCCCc4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.896 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.12
- 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 · 26730341