Molecule card · MolClass #12904
1916681
1916681: 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
- 12904
- InChIKey
- ZSCCAQFRTCVVOB-CCEZHUSRSA-N
- Canonical SMILES
- FC(F)(F)c1cccc(c1)N4N=C(C=Cc2ccccc2)CC4(c3ccccc3)
- Standard InChI
- InChI=1S/C24H19F3N2/c25-24(26,27)20-12-7-13-22(16-20)29-23(19-10-5-2-6-11-19)17-21(28-29)15-14-18-8-3-1-4-9-18/h1-16,23H,17H2/b15-14+
- Stored Murcko scaffold
- N1=C(C=Cc2ccccc2)CC(c3ccccc3)N1c4ccccc4
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.
- 1912789#12468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.499
- 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 · 1916681