Molecule card · MolClass #34776
26658597
26658597: 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
- 26658597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34776
- InChIKey
- ZCVXYSHXJFVMBL-VCHYOVAHSA-N
- Canonical SMILES
- Cc2cc(NN=Cc1ccccc1[N+](=O)[O-])nc(n2)n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C17H17N7O2/c1-11-9-16(20-17(19-11)23-13(3)8-12(2)22-23)21-18-10-14-6-4-5-7-15(14)24(25)26/h4-10H,1-3H3,(H,19,20,21)/b18-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(ncc2)-n3nccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.269
- 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 · 26658597