Molecule card · MolClass #35334
14727070
14727070: 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
- 14727070Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35334
- InChIKey
- CWQPDVICYCRCPP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1nn(nc1c2nn(nc2(C(=O)OC))c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C20H16N6O4/c1-29-19(27)17-15(21-25(23-17)13-9-5-3-6-10-13)16-18(20(28)30-2)24-26(22-16)14-11-7-4-8-12-14/h3-12H,1-2H3
- Stored Murcko scaffold
- n1cc(nn1-c2ccccc2)-c3nn(nc3)-c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.518
- 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 · 14727070