Molecule card · MolClass #33689
22414448
22414448: 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
- 22414448Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33689
- InChIKey
- CYAVNSSMVCBRLL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(ccc(c1Cl)S(=O)(=O)N3CCN=C3(c2ccccc2))Cl
- Standard InChI
- InChI=1S/C16H14Cl2N2O2S/c1-11-13(17)7-8-14(15(11)18)23(21,22)20-10-9-19-16(20)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)N(Sc3ccccc3)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.887
- 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 · 22414448