Molecule card · MolClass #27308
26670802
26670802: 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
- 26670802Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27308
- InChIKey
- YFXLAGXFGCCWIV-FGMCQLMKSA-N
- Canonical SMILES
- ON=C3CCc1c(no[n+]1([O-]))C3(=NNc2ccccc2)
- Standard InChI
- InChI=1S/C12H11N5O3/c18-15-9-6-7-10-12(16-20-17(10)19)11(9)14-13-8-4-2-1-3-5-8/h1-5,13,18H,6-7H2/b14-11+,15-9-
- Stored Murcko scaffold
- n1o[nH+]c2c1C(=NNc3ccccc3)[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.949
- 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 · 26670802