Molecule card · MolClass #27247
4265741
4265741: 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
- 4265741Antifungal Pump Inhibitors · compound_name4265741Mitochondrial Fusion · compound_name
- MolClass ID
- 27247
- InChIKey
- LVHLXSRNZCXYBX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc4c(c1)OCC2=C4(CCC3(C)(C(=O)CC=C23))
- Standard InChI
- InChI=1S/C18H18O3/c1-18-8-7-12-13-4-3-11(20-2)9-16(13)21-10-14(12)15(18)5-6-17(18)19/h3-5,9H,6-8,10H2,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2C3=C(C4=CC[CH]C4CC3)C1
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
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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 · 4265741
Mitochondrial Fusion
Dataset #19 · 4265741