Molecule card · MolClass #29967
26665239
26665239: 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
- 26665239Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29967
- InChIKey
- JCZLDSSPTGHSFZ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2cnn3ccn(C1OC(CO)C(O)C1(O))c23
- Standard InChI
- InChI=1S/C11H12N4O4/c12-3-6-4-13-15-2-1-14(10(6)15)11-9(18)8(17)7(5-16)19-11/h1-2,4,7-9,11,16-18H,5H2
- Stored Murcko scaffold
- n1ccc2n1ccn2C3OCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.259
- 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 · 26665239