Molecule card · MolClass #32608
14737328
14737328: 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
- 14737328Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32608
- InChIKey
- YRWNREKJWUVGLV-UHFFFAOYSA-N
- Canonical SMILES
- COCCN3Cc2cccc(C(=O)NC(C)c1cccs1)c2C3(=O)
- Standard InChI
- InChI=1S/C18H20N2O3S/c1-12(15-7-4-10-24-15)19-17(21)14-6-3-5-13-11-20(8-9-23-2)18(22)16(13)14/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- [N]1[CH]c2c(cccc2C1)[CH]NCc3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.77
- 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 · 14737328