Molecule card · MolClass #27670
47193431
47193431: 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
- 47193431Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27670
- InChIKey
- QKXYRRZHXYTYGA-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CC(=NO1)c2ccccc2[N+](=O)[O-])c4nnc(Cc3ccccc3)o4
- Standard InChI
- InChI=1S/C19H16N4O4/c1-19(18-21-20-17(26-18)11-13-7-3-2-4-8-13)12-15(22-27-19)14-9-5-6-10-16(14)23(24)25/h2-10H,11-12H2,1H3
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)C3ON=C(c4ccccc4)C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.864
- 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 · 47193431