Molecule card · MolClass #31993
17512211
17512211: 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
- 17512211Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31993
- InChIKey
- IMXMCGADDRASII-LZYBPNLTSA-N
- Canonical SMILES
- Nc3nnn(CC(=O)NN=Cc2cccc1ccccc12)n3
- Standard InChI
- InChI=1S/C14H13N7O/c15-14-18-20-21(19-14)9-13(22)17-16-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H2,15,19)(H,17,22)/b16-8+
- Stored Murcko scaffold
- n1nn(nc1)C[CH]NN=Cc2cccc3ccccc23
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.685
- 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 · 17512211