Molecule card · MolClass #33991
49640535
49640535: 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
- 49640535Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33991
- InChIKey
- SORNSPZDFYQECA-OXJNMPFZSA-N
- Canonical SMILES
- OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)O)c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C21H20O7/c22-10-13-1-3-14(4-2-13)11-25-20-9-16(8-19(28-20)21(23)24)15-5-6-17-18(7-15)27-12-26-17/h1-8,16,20,22H,9-12H2,(H,23,24)/t16-,20+/m0/s1
- Stored Murcko scaffold
- O1C=CC(c2ccc3OCOc3c2)CC1OCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.605
- 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 · 49640535