Molecule card · MolClass #28596
860323
860323: 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
- 860323Antifungal Pump Inhibitors · compound_name860323Mitochondrial Fusion · compound_name
- MolClass ID
- 28596
- InChIKey
- PFELYOBDSJCMAM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n3nnc2cnccc23
- Standard InChI
- InChI=1S/C11H8N4/c1-2-4-9(5-3-1)15-11-6-7-12-8-10(11)13-14-15/h1-8H
- Stored Murcko scaffold
- n1ccc2c(nnn2-c3ccccc3)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.318
- 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 · 860323
Mitochondrial Fusion
Dataset #19 · 860323