Molecule card · MolClass #32964
7965398
7965398: 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
- 7965398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32964
- InChIKey
- NJFXAEQKXUTKDU-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)cc3(Nc1cc(C)nc2nc(C)nn12)
- Standard InChI
- InChI=1S/C15H17N5O/c1-9-5-6-13(21-4)12(7-9)18-14-8-10(2)16-15-17-11(3)19-20(14)15/h5-8,18H,1-4H3
- Stored Murcko scaffold
- n1cnn2c1nccc2Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.839
- 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 · 7965398