Molecule card · MolClass #25577
24796608
24796608: 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
- 24796608Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25577
- InChIKey
- FUYWSXHEJAWYOS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3nc2c4nonc4(CCc2[n+]3([O-]))
- Standard InChI
- InChI=1S/C13H11N5O2/c1-8-2-4-9(5-3-8)17-14-13-11(18(17)19)7-6-10-12(13)16-20-15-10/h2-5H,6-7H2,1H3
- Stored Murcko scaffold
- n1onc2c1-c3nn([nH+]c3CC2)-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.103
- 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 · 24796608