Molecule card · MolClass #33394
49820825
49820825: 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
- 49820825Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33394
- InChIKey
- XUNJTZNAIXYURM-KXBFYZLASA-N
- Canonical SMILES
- COc2cc(OC)c3cc(C(=O)NC(C(C)C)C(=O)N1CCCC1(C(=O)O))n(C)c3(c2)
- Standard InChI
- InChI=1S/C22H29N3O6/c1-12(2)19(21(27)25-8-6-7-15(25)22(28)29)23-20(26)17-11-14-16(24(17)3)9-13(30-4)10-18(14)31-5/h9-12,15,19H,6-8H2,1-5H3,(H,23,26)(H,28,29)/t15-,19-/m0/s1
- Stored Murcko scaffold
- c1ccc2[nH]c([CH]NC[CH]N3CCCC3)cc2c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.213
- 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 · 49820825