Molecule card · MolClass #27622
860346
860346: 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
- 860346Antifungal Pump Inhibitors · compound_name860346Mitochondrial Fusion · compound_name
- MolClass ID
- 27622
- InChIKey
- IHHJHOMBZIWVOJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN3c1ccccc1N(CCCO)c2cc(C)nnc23
- Standard InChI
- InChI=1S/C18H24N4O/c1-3-4-10-22-16-9-6-5-8-15(16)21(11-7-12-23)17-13-14(2)19-20-18(17)22/h5-6,8-9,13,23H,3-4,7,10-12H2,1-2H3
- Stored Murcko scaffold
- n1nc2Nc3ccccc3Nc2cc1
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.75
- 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 · 860346
Mitochondrial Fusion
Dataset #19 · 860346