Molecule card · MolClass #25544
4257214
4257214: 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
- 4257214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25544
- InChIKey
- SSKZSQDHDRTPNI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1nonc1c3nccc(O)c23
- Standard InChI
- InChI=1S/C9H6N4O2/c1-4-6-5(14)2-3-10-7(6)8-9(11-4)13-15-12-8/h2-3H,1H3,(H,10,14)
- Stored Murcko scaffold
- n1onc2c1ncc3cccnc23
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.17 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.521
- 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 · 4257214