Molecule card · MolClass #29349
49640601
49640601: 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
- 49640601Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29349
- InChIKey
- UJEGBUPYUGKLBN-HNAYVOBHSA-N
- Canonical SMILES
- C#CCNC(=O)C1=CC(CC(OCCCCO)O1)c2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C20H23NO6/c1-2-7-21-20(23)18-11-15(12-19(27-18)24-9-4-3-8-22)14-5-6-16-17(10-14)26-13-25-16/h1,5-6,10-11,15,19,22H,3-4,7-9,12-13H2,(H,21,23)/t15-,19+/m0/s1
- Stored Murcko scaffold
- O1C=CC(c2ccc3OCOc3c2)CC1
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.771
- 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 · 49640601