Molecule card · MolClass #25636
85273835
85273835: 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
- 85273835Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25636
- InChIKey
- JLVNEHKORQFVQJ-YZZCSLRSSA-N
- Canonical SMILES
- Oc1ccc2CC4N(CCC35(C(Oc1c23)C(O)CCC45(O)))CC6CC6
- Standard InChI
- InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18?,19+,20-/m1/s1
- Stored Murcko scaffold
- O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5CCCC14
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
- 4
- 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
- 73.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.572
- 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 · 85273835