Molecule card · MolClass #31608
4258343
4258343: 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
- 4258343Antifungal Pump Inhibitors · compound_name4258343Mitochondrial Fusion · compound_name
- MolClass ID
- 31608
- InChIKey
- BOBTXTQSXBWIOR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nc(O)c2ccccc2(c1(O))
- Standard InChI
- InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)11(15)13-9/h3-6,14H,2H2,1H3,(H,13,15)
- Stored Murcko scaffold
- n1ccc2ccccc2c1
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.
- LOPAC 00439#112
- LOPAC 00436#530
- LOPAC 00606#593
- LOPAC 00438#752
- Dimethisoquin hydrochloride#1879
- 119-65-3#4434
- 2596#11228
- 1257868#18400
- C067-0095#24955
- 26665254#26212
- 26665134#27102
- 4243836#27848
- 17387417#28445
- 85198288#29285
- 85198139#30046
- 842587#30386
- 26659215#30911
- 24814683#30959
- 24824761#31750
- 17517209#33571
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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 · 4258343
Mitochondrial Fusion
Dataset #19 · 4258343