Molecule card · MolClass #33201
57268845
57268845: 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
- 57268845Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33201
- InChIKey
- WQOXVESGTVFWSQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C)sc3nc(CSCC(=O)NC1(C#N)(CCCCC1))nc(O)c23
- Standard InChI
- InChI=1S/C18H22N4O2S2/c1-11-12(2)26-17-15(11)16(24)20-13(21-17)8-25-9-14(23)22-18(10-19)6-4-3-5-7-18/h3-9H2,1-2H3,(H,22,23)(H,20,21,24)
- Stored Murcko scaffold
- n1cc2ccsc2nc1CSC[CH]NC3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.751
- 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 · 57268845