Molecule card · MolClass #28820
852087
852087: 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
- 852087Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28820
- InChIKey
- OUGFIJKNYWLKDZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1c(NCCC(=O)O)nc(C)nc1s2
- Standard InChI
- InChI=1S/C12H15N3O2S/c1-3-8-6-9-11(13-5-4-10(16)17)14-7(2)15-12(9)18-8/h6H,3-5H2,1-2H3,(H,16,17)(H,13,14,15)
- Stored Murcko scaffold
- n1cnc2sccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.355
- 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 · 852087