Molecule card · MolClass #25743
17507142
17507142: 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
- 17507142Antifungal Pump Inhibitors · compound_name17507142Mitochondrial Fusion · compound_name
- MolClass ID
- 25743
- InChIKey
- JHAJBRWIERGXKC-UHFFFAOYSA-N
- Canonical SMILES
- CC3C=C(C)C2C(C)C3(COC2(c1ccc[n+](C)c1))
- Standard InChI
- InChI=1S/C17H24NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h5-9,11,13,15-17H,10H2,1-4H3/q+1
- Stored Murcko scaffold
- O1CC2CC=CC(C2)C1c3ccc[nH+]c3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 13.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.463
- 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 · 17507142
Mitochondrial Fusion
Dataset #19 · 17507142