Molecule card · MolClass #13448
1920105
1920105: 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
- MolClass ID
- 13448
- InChIKey
- TUEPIEKUVRHOCW-UHFFFAOYSA-N
- Canonical SMILES
- CC=2NC(=O)NC(c1ccc(c(c1)Cl)Cl)C=2C(=O)OCC(F)(F)C(F)(F)F
- Standard InChI
- InChI=1S/C15H11Cl2F5N2O3/c1-6-10(12(25)27-5-14(18,19)15(20,21)22)11(24-13(26)23-6)7-2-3-8(16)9(17)4-7/h2-4,11H,5H2,1H3,(H2,23,24,26)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CN[CH]N2
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 01068#751
- 2962539#10284
- 1938290#18412
- 46500569#28885
- 4257179#32501
- 14728256#41422
- 14746069#48791
- 4263509#52030
- CCCCOC(=O)C1C(NC(=O)NC=1C)c1ccc(OCC)cc1#152331
- CC1NC(=O)NC(c2ccc(Cl)cc2)C=1C(=O)OCC(F)(F)F#152339
- CC(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC(F)(F)F#152385
- CCOC(=O)C1C(NC(=S)NC=1C)c1cccc(Cl)c1#153373
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.358
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1920105