Molecule card · MolClass #31440
857905
857905: 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
- 857905Antifungal Pump Inhibitors · compound_name857905Mitochondrial Fusion · compound_name
- MolClass ID
- 31440
- InChIKey
- GKPAAJQTFASXRJ-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(C(=O)NCN1CCCCC1)c2ccccc23
- Standard InChI
- InChI=1S/C16H21N3O/c1-18-11-14(13-7-3-4-8-15(13)18)16(20)17-12-19-9-5-2-6-10-19/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,17,20)
- Stored Murcko scaffold
- c1ccc2c(c[nH]c2c1)[CH]NCN3CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.656
- 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 · 857905
Mitochondrial Fusion
Dataset #19 · 857905