Molecule card · MolClass #28842
49816392
49816392: 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
- 49816392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28842
- InChIKey
- QLSKSZZXPUHOHM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(=O)c2ccnn2(C)
- Standard InChI
- InChI=1S/C11H11N3O3S/c1-14-8(3-5-12-14)10(15)13-7-4-6-18-9(7)11(16)17-2/h3-6H,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1ccc([CH]Nc2cscc2)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.333
- 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 · 49816392