Molecule card · MolClass #30936
22404543
22404543: 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
- 22404543Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30936
- InChIKey
- TXTIDJPQKINVND-UHFFFAOYSA-N
- Canonical SMILES
- C1C2CC3CC1CC(C2)(C3)c5csc4[n+]5(CCS4)
- Standard InChI
- InChI=1S/C15H20NS2/c1-2-17-14-16(1)13(9-18-14)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,1-8H2/q+1
- Stored Murcko scaffold
- s1cc([n+]2c1SCC2)C34CC5CC(CC(C5)C3)C4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.16
- 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 · 22404543