Molecule card · MolClass #25602
24838046
24838046: 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
- 24838046Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25602
- InChIKey
- AWNQJXNSHICNNJ-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CCN2C=C(C=C(C2(=N1))Cl)Cl)
- Standard InChI
- InChI=1S/C7H6Cl2N2O2S/c8-5-3-6(9)7-10-14(12,13)2-1-11(7)4-5/h3-4H,1-2H2
- Stored Murcko scaffold
- N=1SCCN2C=CC=CC12
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.107 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.679
- 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 · 24838046