Molecule card · MolClass #31408
26665250
26665250: 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
- 26665250Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31408
- InChIKey
- KVJRTFHEACOSSR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1csc2nc(nn12)c3ccccc3
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-2-19-12(18)8-11-9-20-14-15-13(16-17(11)14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
- Stored Murcko scaffold
- n1c(nn2ccsc12)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.908
- 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 · 26665250