Molecule card · MolClass #26873
857548
857548: 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
- 857548Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26873
- InChIKey
- FBHMLQDZBATYLG-UHFFFAOYSA-N
- Canonical SMILES
- CC=2OC=CC(=O)C=2(OC(=O)Nc1ccccc1)
- Standard InChI
- InChI=1S/C13H11NO4/c1-9-12(11(15)7-8-17-9)18-13(16)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,16)
- Stored Murcko scaffold
- O1C=C[CH]C(O[CH]Nc2ccccc2)=C1
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.
- 14731182#51708
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.875
- 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 · 857548