Molecule card · MolClass #28107
26662772
26662772: 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
- 26662772Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28107
- InChIKey
- SLLKJHBUGBFIIC-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(=C(c1ccccc12)n4cnc3ccccc34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H12N4O3/c1-19-13-8-4-2-6-11(13)15(16(17(19)22)21(23)24)20-10-18-12-7-3-5-9-14(12)20/h2-10H,1H3
- Stored Murcko scaffold
- n1ccc(c2ccccc12)-n3cnc4ccccc43
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.092
- 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 · 26662772