Molecule card · MolClass #33298
4250708
4250708: 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
- 4250708Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33298
- InChIKey
- LHNNCJDKAWWEQB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnn(CCOC(=O)C(C)(C)C)c1(NC(=O)C(C)(C)C)
- Standard InChI
- InChI=1S/C18H29N3O5/c1-8-25-14(22)12-11-19-21(9-10-26-16(24)18(5,6)7)13(12)20-15(23)17(2,3)4/h11H,8-10H2,1-7H3,(H,20,23)
- Stored Murcko scaffold
- n1ccc[nH]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.
- LOPAC 01028#657
- Betazole hydrochloride#1862
- 11957593#9452
- 3120002#14803
- 1911959#16292
- 2061230#16673
- 1943210#17206
- ZINC31013328#23540
- ZINC26511548#23704
- ZINC22285238#23822
- R304-0004#24588
- 103406649#25275
- 3711533#25684
- 26727523#25868
- 24824386#25918
- 24818543#26149
- 24821096#26256
- 24802869#26340
- 3712913#26924
- 26725696#27290
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.574
- 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 · 4250708