Molecule card · MolClass #16225
1978659
1978659: 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
- 16225
- InChIKey
- UCLMXJPNUBBXBF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)N2c1ccccc1N3C(=NON23)c4c(C)c(c(C)c(c4(C))Cl)Cl
- Standard InChI
- InChI=1S/C20H20Cl2N4O2/c1-10(2)20(27)25-15-9-7-6-8-14(15)24-19(23-28-26(24)25)16-11(3)17(21)13(5)18(22)12(16)4/h6-10H,1-5H3
- Stored Murcko scaffold
- N=1ON2[N]c3ccccc3N2C1c4ccccc4
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.
- 24816434#36141
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.504
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1978659