Molecule card · MolClass #27497
26664841
26664841: 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
- 26664841Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27497
- InChIKey
- BVJQSCJFZZKOAF-UHFFFAOYSA-N
- Canonical SMILES
- CNc1ccc(cc1(C))N=Nc2cc[n+]([O-])cc2(C)
- Standard InChI
- InChI=1S/C14H16N4O/c1-10-8-12(4-5-13(10)15-3)16-17-14-6-7-18(19)9-11(14)2/h4-9,15H,1-3H3
- Stored Murcko scaffold
- N(=Nc1cc[nH+]cc1)c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.551
- 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 · 26664841