Molecule card · MolClass #27904
24802742
24802742: 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
- 24802742Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27904
- InChIKey
- FTQOOUSCHVXMKQ-UHFFFAOYSA-N
- Canonical SMILES
- NC(=NOCc1ccccc1)c2nonc2(N)
- Standard InChI
- InChI=1S/C10H11N5O2/c11-9(8-10(12)15-17-13-8)14-16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14)(H2,12,15)
- Stored Murcko scaffold
- n1onc(c1)C=NOCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.182
- 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 · 24802742