Molecule card · MolClass #25505
4246597
4246597: 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
- 4246597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25505
- InChIKey
- SVMRIWUVQVPFTQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nncn2cccc12
- Standard InChI
- InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)4-7-8-6/h1-4H,(H,8,10)
- Stored Murcko scaffold
- n1ncn2cccc2c1
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.
- 4245779#36999
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
- 50.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 135.124 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.381
- 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 · 4246597