Molecule card · MolClass #29291
14735723
14735723: 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
- 14735723Antifungal Pump Inhibitors · compound_name14735723Mitochondrial Fusion · compound_name
- MolClass ID
- 29291
- InChIKey
- CWWRJYICXIWNOZ-UHFFFAOYSA-N
- Canonical SMILES
- C=C3C(O)(c1ccccc1)C2CC[N+]3(C)(CC2)
- Standard InChI
- InChI=1S/C15H20NO/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14/h3-7,14,17H,1,8-11H2,2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH][NH+]3CCC2CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.718
- 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 · 14735723
Mitochondrial Fusion
Dataset #19 · 14735723