Molecule card · MolClass #30611
857747
857747: 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
- 857747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30611
- InChIKey
- PHYRHOSDDHILKI-LCYFTJDESA-N
- Canonical SMILES
- C=CCN=C(CC)C=1C(=O)CCCC=1(O)
- Standard InChI
- InChI=1S/C12H17NO2/c1-3-8-13-9(4-2)12-10(14)6-5-7-11(12)15/h3,14H,1,4-8H2,2H3/b13-9-
- Stored Murcko scaffold
- C=1[CH]CCCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.706
- 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 · 857747