Molecule card · MolClass #26154
24708224
24708224: 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
- 24708224Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26154
- InChIKey
- RYIXOZJNEIBLAM-QCLAVDOMSA-N
- Canonical SMILES
- OCCC2CC(O)C(O)C1(CCCO1)O2
- Standard InChI
- InChI=1S/C10H18O5/c11-4-2-7-6-8(12)9(13)10(15-7)3-1-5-14-10/h7-9,11-13H,1-6H2/t7-,8+,9-,10+/m0/s1
- Stored Murcko scaffold
- O1CCCCC12OCCC2
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.
- 14728663#36463
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
- 218.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.577
- 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 · 24708224