Molecule card · MolClass #30422
26664625
26664625: 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
- 26664625Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30422
- InChIKey
- MTEOXZZPYQCVIF-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc1OCC(=O)c1c(OC)c2(O)
- Standard InChI
- InChI=1S/C10H10O5/c1-13-7-3-6-8(5(11)4-15-6)10(14-2)9(7)12/h3,12H,4H2,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.432
- 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 · 26664625