Molecule card · MolClass #25861
4248500
4248500: 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
- 4248500Antifungal Pump Inhibitors · compound_name4248500Mitochondrial Fusion · compound_name
- MolClass ID
- 25861
- InChIKey
- MOLHOPKMIXVQNZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nnc(O)c3cc1occc1n23
- Standard InChI
- InChI=1S/C10H9N3O2/c1-2-9-11-12-10(14)7-5-8-6(13(7)9)3-4-15-8/h3-5H,2H2,1H3,(H,12,14)
- Stored Murcko scaffold
- n1ncn2c(c1)cc3occc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.942
- 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 · 4248500
Mitochondrial Fusion
Dataset #19 · 4248500