Molecule card · MolClass #33985
24840057
24840057: 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
- 24840057Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33985
- InChIKey
- PCOZLRCEWXUMSC-KEBDBYFISA-N
- Canonical SMILES
- CC(C)(CSc2nncn2(N=Cc1ccco1))NS(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H18ClN5O3S2/c1-17(2,22-28(24,25)15-7-5-13(18)6-8-15)11-27-16-21-19-12-23(16)20-10-14-4-3-9-26-14/h3-10,12,22H,11H2,1-2H3/b20-10+
- Stored Murcko scaffold
- n1nc(SCCNSc2ccccc2)n(N=Cc3occc3)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.942 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.524
- 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 · 24840057