Molecule card · MolClass #29856
26658887
26658887: 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
- 26658887Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29856
- InChIKey
- ZWMFRMLVLVDQRQ-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(c(n1)C(=O)n2cccn2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C8H7N5O3/c1-11-5-6(13(15)16)7(10-11)8(14)12-4-2-3-9-12/h2-5H,1H3
- Stored Murcko scaffold
- n1cccn1[CH]c2n[nH]cc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.173 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.786
- 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 · 26658887