Molecule card · MolClass #33345
14728007
14728007: 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
- 14728007Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33345
- InChIKey
- KKDZYPYJTQYQMS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c5nnn(CC(=O)N2N=C(CC2(c1ccccc1))c4cccc3ccccc34)c5(C(=O)OCC)
- Standard InChI
- InChI=1S/C29H27N5O5/c1-3-38-28(36)26-27(29(37)39-4-2)33(32-30-26)18-25(35)34-24(20-12-6-5-7-13-20)17-23(31-34)22-16-10-14-19-11-8-9-15-21(19)22/h5-16,24H,3-4,17-18H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1)C[CH]N2N=C(c3cccc4ccccc43)CC2c5ccccc5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 525.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.217
- 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 · 14728007