Molecule card · MolClass #32210
24824183
24824183: 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
- 24824183Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32210
- InChIKey
- DGUNRTJCCAANGI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2oc1C(=O)c3ccccc3(C(=O)c1c2(C(=O)O))
- Standard InChI
- InChI=1S/C14H8O5/c1-6-9(14(17)18)10-11(15)7-4-2-3-5-8(7)12(16)13(10)19-6/h2-5H,1H3,(H,17,18)
- Stored Murcko scaffold
- o1ccc2cc3ccccc3cc12
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.
- 3079224#15279
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.805
- 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 · 24824183