Molecule card · MolClass #26080
7976113
7976113: 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
- 7976113Antifungal Pump Inhibitors · compound_name7976113Mitochondrial Fusion · compound_name
- MolClass ID
- 26080
- InChIKey
- VLYLPWAKFIJSMK-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(nn2(c1ccccc1))n3cnnc3
- Standard InChI
- InChI=1S/C10H9N7/c11-9-14-10(16-6-12-13-7-16)15-17(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15)
- Stored Murcko scaffold
- n1ncn(c1)-c2ncn(n2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.361
- 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 · 7976113
Mitochondrial Fusion
Dataset #19 · 7976113