Molecule card · MolClass #26003
56314669
56314669: 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
- 56314669Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26003
- InChIKey
- HPAUUBGCMSMJQK-UHFFFAOYSA-N
- Canonical SMILES
- COC=1C(=O)C(=O)n3c4ccccc4(c2C=CN(C)C=1c23)
- Standard InChI
- InChI=1S/C16H12N2O3/c1-17-8-7-10-9-5-3-4-6-11(9)18-12(10)13(17)15(21-2)14(19)16(18)20/h3-8H,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)c3C=CNC4=C[CH][CH]n2c43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.966
- 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 · 56314669