Molecule card · MolClass #34583
24831762
24831762: 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
- 24831762Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34583
- InChIKey
- JZYDPJWJNMJIIO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NC(=O)c3cc2cc(ccc2s3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H11N3O3S/c1-9-3-2-4-14(16-9)17-15(19)13-8-10-7-11(18(20)21)5-6-12(10)22-13/h2-8H,1H3,(H,16,17,19)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2sc3ccccc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.076
- 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 · 24831762