Molecule card · MolClass #29884
47196105
47196105: 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
- 47196105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29884
- InChIKey
- BUNGCZLFHHXKBX-UHFFFAOYSA-N
- Canonical SMILES
- COc2c3OCCc3(cc1C=CC(=O)Oc12)
- Standard InChI
- InChI=1S/C12H10O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-3,6H,4-5H2,1H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3c(OCC3)cc12
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.
- MARMESIN#2331
- 13164-04-0#3158
- 14882-94-1#3810
- 13849-08-6#4941
- 13849-08-6#8975
- 17507844#39644
- CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1#155973
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 44.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.182
- 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 · 47196105