Molecule card · MolClass #30117
26670986
26670986: 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
- 26670986Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30117
- InChIKey
- QNPVMDFJXTYYOR-UHFFFAOYSA-N
- Canonical SMILES
- CNc1ccc(cc1c2nc3ccccc3(nc2(O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H12N4O3/c1-16-11-7-6-9(19(21)22)8-10(11)14-15(20)18-13-5-3-2-4-12(13)17-14/h2-8,16H,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cc(nc2ccccc12)-c3ccccc3
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.
- 107027-31-6#3532
- 161697-02-5#6556
- 1523750#13110
- 1919043#13287
- 49665658#31861
- 14730722#41054
- 7972365#45996
- 24790244#46008
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.851
- 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 · 26670986