Molecule card · MolClass #161
LOPAC 00720
LOPAC 00720: 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
- BWB70CCompound induced Neuronal Stem Cell Differentiation · compound_name5353454P.falciparum Sensitivity · compound_name
- MolClass ID
- 161
- InChIKey
- UAIYNMRLUHHRMF-AATRIKPKSA-N
- Canonical SMILES
- CC(C=Cc1cccc(c1)Oc2ccc(F)cc2)N(O)C(N)=O
- Standard InChI
- InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)/b6-5+
- Stored Murcko scaffold
- O(c1ccccc1)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.
- LOPAC 00716#121
- LOPAC 01079#783
- Liothyronine#1360
- Fenoprofen calcium salt dihydrate#1421
- Tiratricol, 3,3',5-triiodothyroacetic acid#1511
- Thyroxine (L)#1565
- FENOPROFEN#2248
- 71708-92-4#2464
- 135673-14-2#2823
- 98911-08-1#3362
- 6312-87-4#3504
- 172374-60-6#3506
- 172374-59-3#3753
- 39501-62-7#3887
- 98911-07-0#4021
- 28434-86-8#4093
- 6264-66-0#4194
- 101-84-8#4384
- 105801-28-3#4715
- 32534-81-9#5065
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.768
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 168
P.falciparum Sensitivity
Dataset #8 · 5353454