Molecule card · MolClass #30828
17414012
17414012: 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
- 17414012Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30828
- InChIKey
- JBDAJJTWCNIRQT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(c(C)c1Sc2ccc(cc2)[N+](=O)[O-])C(=O)c3ccco3
- Standard InChI
- InChI=1S/C16H13N3O4S/c1-10-15(24-13-7-5-12(6-8-13)19(21)22)11(2)18(17-10)16(20)14-4-3-9-23-14/h3-9H,1-2H3
- Stored Murcko scaffold
- n1cc(Sc2ccccc2)cn1[CH]c3occc3
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
- 116.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 17414012