Molecule card · MolClass #31778
26667268
26667268: 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
- 26667268Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31778
- InChIKey
- DEECGRFIVYDUJN-UHFFFAOYSA-N
- Canonical SMILES
- NC=2OC(c1ccccc1)C(=O)C=2(O)
- Standard InChI
- InChI=1S/C10H9NO3/c11-10-8(13)7(12)9(14-10)6-4-2-1-3-5-6/h1-5,9,13H,11H2
- Stored Murcko scaffold
- O1C=C[CH]C1c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 26667268