Molecule card · MolClass #34732
26665177
26665177: 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
- 26665177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34732
- InChIKey
- DLGICIKRBTUOMV-JQIJEIRASA-N
- Canonical SMILES
- ON=C2C(=Nc1ccccc1S2)c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H9N3O3S/c18-16-14-13(9-4-3-5-10(8-9)17(19)20)15-11-6-1-2-7-12(11)21-14/h1-8,18H/b16-14+
- Stored Murcko scaffold
- N1=C([CH]Sc2ccccc12)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.253
- 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 · 26665177