Molecule card · MolClass #26043
26661858
26661858: 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
- 26661858Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26043
- InChIKey
- WOZMOUDIKWPRNW-VBKFSLOCSA-N
- Canonical SMILES
- CC3(C)(C1CCC(C1)C3(C)(N=C2OC(CCl)CS2))
- Standard InChI
- InChI=1S/C14H22ClNOS/c1-13(2)9-4-5-10(6-9)14(13,3)16-12-17-11(7-15)8-18-12/h9-11H,4-8H2,1-3H3/b16-12-
- Stored Murcko scaffold
- N(=C1OCCS1)C2CC3CCC2C3
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
- 2
- 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
- 46.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.85 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.084
- 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 · 26661858