Molecule card · MolClass #28365
49820587
49820587: 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
- 49820587Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28365
- InChIKey
- LMBILQUDBWRRPC-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nnc(NC(NC(=O)c2cccc1c2(cccc1Cl))=S)n3
- Standard InChI
- InChI=1S/C14H11ClN6OS/c1-21-19-13(18-20-21)17-14(23)16-12(22)10-6-2-5-9-8(10)4-3-7-11(9)15/h2-7H,1H3,(H2,16,17,19,22,23)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]N[CH]c2cccc3ccccc32
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
- 6
- 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
- 116.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.796 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.808
- 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 · 49820587