Molecule card · MolClass #29459
47194156
47194156: 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
- 47194156Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29459
- InChIKey
- YDSJHNJAUCULRP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])n3nnnc3(c2cccs2)
- Standard InChI
- InChI=1S/C12H9N5O2S/c1-8-4-5-9(7-10(8)17(18)19)16-12(13-14-15-16)11-3-2-6-20-11/h2-7H,1H3
- Stored Murcko scaffold
- n1nc(-c2sccc2)n(n1)-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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.909
- 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 · 47194156