Molecule card · MolClass #28034
26731886
26731886: 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
- 26731886Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28034
- InChIKey
- UMXPYQWVUYNVLU-MRXNPFEDSA-N
- Canonical SMILES
- CC(C)CC(CO)Nc1nc(c2ncn(C(C)C)c2(n1))N(C)c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C21H29ClN6O/c1-13(2)9-16(11-29)24-21-25-19(27(5)17-8-6-7-15(22)10-17)18-20(26-21)28(12-23-18)14(3)4/h6-8,10,12-14,16,29H,9,11H2,1-5H3,(H,24,25,26)/t16-/m1/s1
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3nc[nH]c13
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.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.948 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.624
- 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 · 26731886