Molecule card · MolClass #30274
24825071
24825071: 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
- 24825071Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30274
- InChIKey
- SEFGYUOWUVGJBJ-IRLDBZIGSA-N
- Canonical SMILES
- C=CCOC(=O)C2=CC(CC(OCc1ccc(CO)cc1)O2)C3CCCCC3
- Standard InChI
- InChI=1S/C23H30O5/c1-2-12-26-23(25)21-13-20(19-6-4-3-5-7-19)14-22(28-21)27-16-18-10-8-17(15-24)9-11-18/h2,8-11,13,19-20,22,24H,1,3-7,12,14-16H2/t20-,22+/m1/s1
- Stored Murcko scaffold
- O1C=CC(CC1OCc2ccccc2)C3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.51
- 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 · 24825071