Molecule card · MolClass #35161
17412526
17412526: 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
- 17412526Antifungal Pump Inhibitors · compound_name17412526Mitochondrial Fusion · compound_name
- MolClass ID
- 35161
- InChIKey
- GOHHJUPPZZCHLS-HKWRFOASSA-N
- Canonical SMILES
- CCCCc1ccc(cc1)C=C2C(=O)c3ccccc3(C(O)=C2(C(=O)OCC))
- Standard InChI
- InChI=1S/C24H24O4/c1-3-5-8-16-11-13-17(14-12-16)15-20-21(24(27)28-4-2)23(26)19-10-7-6-9-18(19)22(20)25/h6-7,9-15,26H,3-5,8H2,1-2H3/b20-15-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2C=Cc3ccccc3[CH]2
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.
- 17412375#35160
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.62
- 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 · 17412526
Mitochondrial Fusion
Dataset #19 · 17412526