Molecule card · MolClass #35241
14745049
14745049: 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
- 14745049Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35241
- InChIKey
- XTIBIYNETUCIAQ-RQZCQDPDSA-N
- Canonical SMILES
- C=CCNC(=O)NC(=O)COC(=O)C(C#N)=Cc1cc(C)n(CC(C)C)c1(C)
- Standard InChI
- InChI=1S/C20H26N4O4/c1-6-7-22-20(27)23-18(25)12-28-19(26)17(10-21)9-16-8-14(4)24(15(16)5)11-13(2)3/h6,8-9,13H,1,7,11-12H2,2-5H3,(H2,22,23,25,27)/b17-9+
- Stored Murcko scaffold
- c1cc[nH]c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.317
- 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 · 14745049