Molecule card · MolClass #28166
860900
860900: 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
- 860900Antifungal Pump Inhibitors · compound_name860900Mitochondrial Fusion · compound_name
- MolClass ID
- 28166
- InChIKey
- HEMYHYKXMVUSKP-UHFFFAOYSA-N
- Canonical SMILES
- CCn4ncc1c4(C(=O)NC2c3ccccc3(C(=O)N12))
- Standard InChI
- InChI=1S/C14H12N4O2/c1-2-17-11-10(7-15-17)18-12(16-13(11)19)8-5-3-4-6-9(8)14(18)20/h3-7,12H,2H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1cc2c([CH]NC3c4ccccc4[CH]N23)[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.497
- 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 · 860900
Mitochondrial Fusion
Dataset #19 · 860900