Molecule card · MolClass #31701
7977448
7977448: 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
- 7977448Antifungal Pump Inhibitors · compound_name7977448Mitochondrial Fusion · compound_name
- MolClass ID
- 31701
- InChIKey
- WRZUECBLWLADJI-UHFFFAOYSA-N
- Canonical SMILES
- c2ncn(CNc1ccc(cn1)Cl)n2
- Standard InChI
- InChI=1S/C8H8ClN5/c9-7-1-2-8(11-3-7)12-6-14-5-10-4-13-14/h1-5H,6H2,(H,11,12)
- Stored Murcko scaffold
- n1cnn(c1)CNc2ncccc2
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.
- 1912466#15218
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.433
- 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 · 7977448
Mitochondrial Fusion
Dataset #19 · 7977448