Molecule card · MolClass #31765
22411861
22411861: 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
- 22411861Antifungal Pump Inhibitors · compound_name22411861Mitochondrial Fusion · compound_name
- MolClass ID
- 31765
- InChIKey
- SWADYRHRRIXQKS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)N3OC2C=CC3(CC2)
- Standard InChI
- InChI=1S/C12H13NO/c1-2-4-10(5-3-1)13-11-6-8-12(14-13)9-7-11/h1-6,8,11-12H,7,9H2
- Stored Murcko scaffold
- O1N(c2ccccc2)C3C=CC1CC3
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.
- 22412080#42222
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.667
- 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 · 22411861
Mitochondrial Fusion
Dataset #19 · 22411861