Molecule card · MolClass #27000
17508423
17508423: 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
- 17508423Antifungal Pump Inhibitors · compound_name17508423Mitochondrial Fusion · compound_name
- MolClass ID
- 27000
- InChIKey
- YNVCWGSXSPXVJS-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc2OC3(CCCCC3(=Cc2(c1)))N4CCCCC4
- Standard InChI
- InChI=1S/C18H22N2O3/c21-20(22)16-7-8-17-14(13-16)12-15-6-2-3-9-18(15,23-17)19-10-4-1-5-11-19/h7-8,12-13H,1-6,9-11H2
- Stored Murcko scaffold
- O1c2ccccc2C=C3CCCCC13N4CCCCC4
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
- 1
- 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
- 55.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.519
- 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 · 17508423
Mitochondrial Fusion
Dataset #19 · 17508423