Molecule card · MolClass #35160
17412375
17412375: 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
- 17412375Antifungal Pump Inhibitors · compound_name17412375Mitochondrial Fusion · compound_name
- MolClass ID
- 35160
- InChIKey
- MSZUIUNYYOLBDH-RGEXLXHISA-N
- Canonical SMILES
- CCCc1ccc(cc1)C=C2C(=O)c3ccccc3(C(O)=C2(C(=O)OCC))
- Standard InChI
- InChI=1S/C23H22O4/c1-3-7-15-10-12-16(13-11-15)14-19-20(23(26)27-4-2)22(25)18-9-6-5-8-17(18)21(19)24/h5-6,8-14,25H,3-4,7H2,1-2H3/b19-14-
- 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.
- 17412526#35161
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.051
- 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 · 17412375
Mitochondrial Fusion
Dataset #19 · 17412375