Molecule card · MolClass #33307
49717672
49717672: 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
- 49717672Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33307
- InChIKey
- CEXXYGWFJUELEA-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCN(C1)S(=O)(=O)c2ccc4c(c2)C(=O)N=C3C=CC(=CN34)Cl
- Standard InChI
- InChI=1S/C18H18ClN3O3S/c1-12-3-2-8-21(10-12)26(24,25)14-5-6-16-15(9-14)18(23)20-17-7-4-13(19)11-22(16)17/h4-7,9,11-12H,2-3,8,10H2,1H3
- Stored Murcko scaffold
- N=1[CH]c2cc(SN3CCCCC3)ccc2N4C=CC=CC14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.874 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.234
- 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 · 49717672