Molecule card · MolClass #27305
85201024
85201024: 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
- 85201024Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27305
- InChIKey
- CNJFMFKFOXGSHG-QMMMGPOBSA-N
- Canonical SMILES
- CCOC(=O)C1=CN2CCCC2(CC1(=O))
- Standard InChI
- InChI=1S/C11H15NO3/c1-2-15-11(14)9-7-12-5-3-4-8(12)6-10(9)13/h7-8H,2-6H2,1H3/t8-/m0/s1
- Stored Murcko scaffold
- C1=CN2CCCC2C[CH]1
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.
- 85200969#25587
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.312
- 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 · 85201024