Molecule card · MolClass #47006
17511854
17511854: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17511854Mitochondrial Fusion · compound_name
- MolClass ID
- 47006
- InChIKey
- FLXKCXNYAWIORB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2C(=O)C(=C(C)Oc2(c1))c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C27H30N2O8/c1-15(2)13-21(28-26(32)37-27(4,5)6)25(31)36-19-11-12-20-22(14-19)35-16(3)23(24(20)30)17-7-9-18(10-8-17)29(33)34/h7-12,14-15,21H,13H2,1-6H3,(H,28,32)
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)c3ccccc3
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 00426#363
- LOPAC 00433#467
- BIOCHANIN A#2081
- .#2108
- RETUSIN DIMETHYL ETHER#2120
- ISOTECTORIGENIN TRIMETHYL ETHER#2130
- ISOTECTORIGENIN, 7-METHYL ETHER#2185
- .#2194
- 2'-METHOXYFORMONETIN#2195
- GENISTEIN, 8-METHYL#2196
- .#2315
- 7-HYDROXY-2'-METHOXYISOFLAVONE#2316
- 35212-22-7#5966
- 2069258#17063
- 3643-2291#24684
- 103436993#25269
- 24841445#30884
- 7971695#31295
- 49642773#34424
- 7972588#44655
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 510.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.054
- 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.
Mitochondrial Fusion
Dataset #19 · 17511854