Molecule card · MolClass #31549
14734985
14734985: 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
- 14734985Antifungal Pump Inhibitors · compound_name14734985Mitochondrial Fusion · compound_name
- MolClass ID
- 31549
- InChIKey
- NVHDCXFLWGLHSN-GXDHUFHOSA-N
- Canonical SMILES
- Cn2ncc(C#N)c2(N=CN1CCCCCC1)
- Standard InChI
- InChI=1S/C12H17N5/c1-16-12(11(8-13)9-15-16)14-10-17-6-4-2-3-5-7-17/h9-10H,2-7H2,1H3/b14-10+
- Stored Murcko scaffold
- n1ccc(N=CN2CCCCCC2)[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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.687
- 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 · 14734985
Mitochondrial Fusion
Dataset #19 · 14734985