Molecule card · MolClass #33106
49823316
49823316: 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
- 49823316Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33106
- InChIKey
- SNNDKSQHONUYFA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)n2cnnn2)c3cnccc3Cl
- Standard InChI
- InChI=1S/C13H9ClN6O/c14-12-4-5-15-7-11(12)13(21)17-9-2-1-3-10(6-9)20-8-16-18-19-20/h1-8H,(H,17,21)
- Stored Murcko scaffold
- n1ncn(n1)-c2cccc(c2)N[CH]c3cnccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.704 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.117
- 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 · 49823316