Molecule card · MolClass #31436
4256649
4256649: 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
- 4256649Antifungal Pump Inhibitors · compound_name4256649Mitochondrial Fusion · compound_name
- MolClass ID
- 31436
- InChIKey
- FQEYRLGSTWWEEH-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(=O)c3c(C)nc(NCC1CCCO1)nc3(C2)
- Standard InChI
- InChI=1S/C15H21N3O2/c1-9-6-12-14(13(19)7-9)10(2)17-15(18-12)16-8-11-4-3-5-20-11/h9,11H,3-8H2,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cc2[CH]CCCc2nc1NCC3OCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.279
- 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 · 4256649
Mitochondrial Fusion
Dataset #19 · 4256649