Molecule card · MolClass #31182
17386862
17386862: 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
- 17386862Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31182
- InChIKey
- WEBZFFLTBUZLOY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc2c(C)c(C)c1ccccn1c2c3(C(=O)OC)
- Standard InChI
- InChI=1S/C18H17NO4/c1-10-11(2)14-7-5-6-8-19(14)16-12(10)9-13(17(20)22-3)15(16)18(21)23-4/h5-9H,1-4H3
- Stored Murcko scaffold
- c1ccn2c(c1)ccc-3cccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.115
- 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 · 17386862