Molecule card · MolClass #30910
856674
856674: 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
- 856674Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30910
- InChIKey
- BOMMJNLLGZRALA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1CCCc1c(nc2SC)SC
- Standard InChI
- InChI=1S/C13H17NO2S2/c1-4-16-13(15)10-8-6-5-7-9(8)11(17-2)14-12(10)18-3/h4-7H2,1-3H3
- Stored Murcko scaffold
- n1ccc2c(c1)CCC2
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.
- 860219#32506
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 89.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.473
- 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 · 856674