Molecule card · MolClass #13713
1923187
1923187: 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
- 13713
- InChIKey
- TULQKNBTAVUSQQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3ccccc3(C(=O)C2(=CNc1ccc(c(c1)C(F)(F)F)Cl))
- Standard InChI
- InChI=1S/C17H9ClF3NO2/c18-14-6-5-9(7-13(14)17(19,20)21)22-8-12-15(23)10-3-1-2-4-11(10)16(12)24/h1-8,22H
- Stored Murcko scaffold
- c1ccc(cc1)NC=C2[CH]c3ccccc3[CH]2
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.
- 790501#10692
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.708 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.682
- 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 · 1923187