Molecule card · MolClass #31640
17508811
17508811: 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
- 17508811Antifungal Pump Inhibitors · compound_name17508811Mitochondrial Fusion · compound_name
- MolClass ID
- 31640
- InChIKey
- BNDXBUTZZWDWHM-WQLSENKSSA-N
- Canonical SMILES
- COC(=O)C=C1OC(=CC1(=O))c2ccccc2
- Standard InChI
- InChI=1S/C13H10O4/c1-16-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-8H,1H3/b12-8-
- Stored Murcko scaffold
- o1cccc1-c2ccccc2
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.
- 3214774#11745
- 3215384#11782
- 1913204#12454
- 1914727#12659
- 1921412#13555
- 1950869#17282
- 1933088#17355
- 22402328#34921
- 24792362#42310
- 4257541#45833
- 14739543#51535
- RJC 00994#59604
- JFD 02882#65729
- 5238286#70516
- SEW 04774#81345
- SP 00110#81361
- COC(=O)C=C1OC(c2ccc(OC)cc2)=CC1=O#150849
- COC(=O)C=C1OC(c2ccc(Cl)cc2)=CC1=O#151834
- Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)C=CN(C)C#151892
- CC(=O)c1oc(cc1)c1ccc(Cl)c(Cl)c1#154432
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.225
- 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 · 17508811
Mitochondrial Fusion
Dataset #19 · 17508811