Molecule card · MolClass #25751
49821042
49821042: 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
- 49821042Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25751
- InChIKey
- RHNIKCDQRDVILP-YXCITZCRSA-N
- Canonical SMILES
- OCCC3CC(O)C(O)C2(OCc1ccccc12)(O3)
- Standard InChI
- InChI=1S/C14H18O5/c15-6-5-10-7-12(16)13(17)14(19-10)11-4-2-1-3-9(11)8-18-14/h1-4,10,12-13,15-17H,5-8H2/t10-,12+,13-,14-/m1/s1
- Stored Murcko scaffold
- O1Cc2ccccc2C13OCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.074
- 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 · 49821042