Molecule card · MolClass #27763
24811171
24811171: 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
- 24811171Antifungal Pump Inhibitors · compound_name24811171Mitochondrial Fusion · compound_name
- MolClass ID
- 27763
- InChIKey
- LRFMBRZIJKUNLT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C=3N=C(c2ccccc2)C(C)(C)[N+]=3([O-])
- Standard InChI
- InChI=1S/C18H18N2O2/c1-18(2)16(13-7-5-4-6-8-13)19-17(20(18)21)14-9-11-15(22-3)12-10-14/h4-12H,1-3H3
- Stored Murcko scaffold
- N=1C(=[NH+]CC1c2ccccc2)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.197
- 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 · 24811171
Mitochondrial Fusion
Dataset #19 · 24811171