Molecule card · MolClass #32968
49669949
49669949: 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
- 49669949Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32968
- InChIKey
- UNBALLIXTKPPIS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN2N=C4c1ccccc1c3cccc(C2(=O))c34
- Standard InChI
- InChI=1S/C16H10N2O3/c19-13(20)8-18-16(21)12-7-3-6-10-9-4-1-2-5-11(9)15(17-18)14(10)12/h1-7H,8H2,(H,19,20)
- Stored Murcko scaffold
- n1nc2-c3ccccc3-c4cccc(c1)c24
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.024
- 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 · 49669949