Molecule card · MolClass #25661
46501285
46501285: 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
- 46501285Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25661
- InChIKey
- KWMCQXUGMGAAIP-IJGSQOGDSA-N
- Canonical SMILES
- CN1Cc3ccc(O)c4OC2CC(O)C=C(C1)C2(C)c34
- Standard InChI
- InChI=1S/C16H19NO3/c1-16-10-5-11(18)6-13(16)20-15-12(19)4-3-9(14(15)16)7-17(2)8-10/h3-5,11,13,18-19H,6-8H2,1-2H3/t11?,13?,16-/m1/s1
- Stored Murcko scaffold
- O1c2cccc3c2C4C(=CCCC14)CNC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.842
- 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 · 46501285