Molecule card · MolClass #16420
1919645
1919645: 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
- 16420
- InChIKey
- BSASZYICAZIMBK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(C)c1n3nnnc3(C(c2ccc(cc2)Cl)N(C)C)
- Standard InChI
- InChI=1S/C18H20ClN5/c1-12-6-5-7-13(2)16(12)24-18(20-21-22-24)17(23(3)4)14-8-10-15(19)11-9-14/h5-11,17H,1-4H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)Cc3ccccc3
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.
- 17387428#29369
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.839 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.116
- 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 · 1919645