Molecule card · MolClass #31409
24794391
24794391: 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
- 24794391Antifungal Pump Inhibitors · compound_name24794391Mitochondrial Fusion · compound_name
- MolClass ID
- 31409
- InChIKey
- BSSGYMIQTPTXKN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)OC2CC3CC2C4CCCC34
- Standard InChI
- InChI=1S/C17H21NO2/c19-17(18-12-5-2-1-3-6-12)20-16-10-11-9-15(16)14-8-4-7-13(11)14/h1-3,5-6,11,13-16H,4,7-10H2,(H,18,19)
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)C2CC3CC2C4CCCC34
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
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.416
- 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 · 24794391
Mitochondrial Fusion
Dataset #19 · 24794391