Molecule card · MolClass #26849
14746063
14746063: 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
- 14746063Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26849
- InChIKey
- JFPJJOGUTUTOOL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc[n+](cc1)c3nc([O-])sc3(C=NNc2ccc(cc2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H13N5O3S/c1-11-6-8-20(9-7-11)15-14(25-16(22)18-15)10-17-19-12-2-4-13(5-3-12)21(23)24/h2-10,19H,1H3
- Stored Murcko scaffold
- N(=Cc1scnc1-[n+]2ccccc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.888
- 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 · 14746063