Molecule card · MolClass #32361
85146769
85146769: 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
- 85146769Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32361
- InChIKey
- JJGDPSISMZPVLT-QMMMGPOBSA-N
- Canonical SMILES
- COc1cc2C=C(CC(C)O)OC(=O)c2(cc1(OC))
- Standard InChI
- InChI=1S/C14H16O5/c1-8(15)4-10-5-9-6-12(17-2)13(18-3)7-11(9)14(16)19-10/h5-8,15H,4H2,1-3H3/t8-/m0/s1
- Stored Murcko scaffold
- O1C=Cc2ccccc2[CH]1
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.
- LOPAC 00853#393
- 85198167#29917
- 4245904#32217
- 22413544#46170
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.465
- 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 · 85146769