Molecule card · MolClass #31129
3714502
3714502: 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
- 3714502Antifungal Pump Inhibitors · compound_name3714502Mitochondrial Fusion · compound_name
- MolClass ID
- 31129
- InChIKey
- ZFKBSGGDYDUQHX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(Oc2c(F)c(F)c(F)c(F)c12)c3c(F)c(F)c(F)c(F)c3(F)
- Standard InChI
- InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3ccccc3
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 00653#69
- LOPAC 01016#598
- LOPAC 01061#672
- LOPAC 01047#708
- LOPAC 01176#924
- LOPAC 01174#951
- Acacetin#1354
- Chrysin#1903
- Kaempferol#1905
- 8,2'-DIMETHOXYFLAVONE#2077
- GENKWANIN#2087
- 3,8-DIMETHOXYFLAVONE#2088
- METHOXYVONE#2091
- 4'-METHOXYFLAVONE#2092
- IPRIFLAVONE#2145
- 7,8-DIHYDROXYFLAVONE#2208
- BAICALEIN#2233
- 5,2'-DIMETHOXYFLAVONE#2297
- FISETIN#2336
- 480-19-3#2732
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
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.081
- 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 · 3714502
Mitochondrial Fusion
Dataset #19 · 3714502