Molecule card · MolClass #32754
16953744
16953744: 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
- 16953744Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32754
- InChIKey
- SYRXYXARGXMWHC-UHFFFAOYSA-N
- Canonical SMILES
- CC=1Oc4c(C)c(O)ccc4(C(=O)C=1c2ccc3ccccc3(n2))
- Standard InChI
- InChI=1S/C20H15NO3/c1-11-17(22)10-8-14-19(23)18(12(2)24-20(11)14)16-9-7-13-5-3-4-6-15(13)21-16/h3-10,22H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3=COc4ccccc4[CH]3
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.
- 16953777#43161
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.785
- 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 · 16953744