Molecule card · MolClass #32123
4244081
4244081: 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
- 4244081Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32123
- InChIKey
- GNTDNKYPZZGKJT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nnn(c1(C))c3nonc3(c2ccccc2)
- Standard InChI
- InChI=1S/C14H13N5O3/c1-3-21-14(20)11-9(2)19(18-15-11)13-12(16-22-17-13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1)-c2nonc2-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.299
- 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 · 4244081