Molecule card · MolClass #27927
851668
851668: 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
- 851668Antifungal Pump Inhibitors · compound_name851668Mitochondrial Fusion · compound_name
- MolClass ID
- 27927
- InChIKey
- MMKGMNXDZLSYJH-UHFFFAOYSA-N
- Canonical SMILES
- Cn2nnc1c(nccc12)NCc3ccco3
- Standard InChI
- InChI=1S/C11H11N5O/c1-16-9-4-5-12-11(10(9)14-15-16)13-7-8-3-2-6-17-8/h2-6H,7H2,1H3,(H,12,13)
- Stored Murcko scaffold
- n1nc2c(nccc2[nH]1)NCc3occc3
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
- 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
- 68.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.533
- 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 · 851668
Mitochondrial Fusion
Dataset #19 · 851668