Molecule card · MolClass #32838
4261803
4261803: 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
- 4261803Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32838
- InChIKey
- COQIDSXBZNJQQZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2nnc(NC(=O)COc1cc(C)ccc1(C(C)C))n2
- Standard InChI
- InChI=1S/C17H25N5O2/c1-5-6-9-22-20-17(19-21-22)18-16(23)11-24-15-10-13(4)7-8-14(15)12(2)3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,18,20,23)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]COc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.131
- 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 · 4261803