Molecule card · MolClass #25595
4242288
4242288: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4242288Antifungal Pump Inhibitors · compound_name4242288Mitochondrial Fusion · compound_name
- MolClass ID
- 25595
- InChIKey
- ABRXMQWNRFRDID-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Oc1ccc2nnnn2(n1)
- Standard InChI
- InChI=1S/C7H9N5O/c1-5(2)13-7-4-3-6-8-10-11-12(6)9-7/h3-5H,1-2H3
- Stored Murcko scaffold
- n1nc2cccnn2n1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 179.18 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.248
- 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 · 4242288
Mitochondrial Fusion
Dataset #19 · 4242288